Molecule Details

BEN-VAN-d2b455e2-6 View Submission
C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1
Molecular Properties
SMILES:
C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1
MW: 356.451
Fraction sp3: 0.33
HBA: 6
HBD: 2
Rotatable Bonds: 5
TPSA: 83.98
cLogP: 2.9593
Covalent Warhead: ✔️
Covalent Fragment: ✗

acyclic_imide

Nc1cncnc1

AAR-POS-d2a4d1df-18

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CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1

BEN-VAN-d2b455e2-5
0.747

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-7
0.746

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-18
0.716

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC(F)(F)F)nc1

BEN-VAN-d2b455e2-20
0.691

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1c(Cl)csc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-4
0.581

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CNc1cnc(-c2sccc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1F

BEN-VAN-d2b455e2-21
0.544

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-15
0.535

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CNC(=O)[C@@H]1CCC[C@H]1c1ccsc1-c1ncc(NC)c(Cl)n1

BEN-VAN-d2b455e2-16
0.500

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C=CC(=O)NC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)c(F)n1

BEN-VAN-d2b455e2-19
0.500

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CNC(=O)[C@@H]1CCC[C@H]1c1cc(F)sc1-c1ncc(NC)cn1

BEN-VAN-d2b455e2-8
0.460

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1c(C#N)cnc(NCC)c1F

BEN-VAN-d2b455e2-2
0.438

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(Cl)c1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-14
0.426

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CNc1cnc(-c2scc(Cl)c2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1

BEN-VAN-d2b455e2-3
0.415

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1csc(F)c1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-13
0.413

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCC)ncc1C#N

BEN-VAN-d2b455e2-1
0.396

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(OCC)ncc1C#N

BEN-VAN-d2b455e2-9
0.396

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1cc(NCCOC)ncc1C#N

BEN-VAN-d2b455e2-10
0.368

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CNc1cnc(-c2sc(F)cc2[C@@H]2CCC[C@H]2C(=O)NC(=O)OC)nc1F

BEN-VAN-d2b455e2-22
0.359

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1c(Nc2cc(NCC)ncc2C#N)csc1OC

BEN-VAN-d2b455e2-12
0.339

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C=CC(=O)NC(=O)[C@H]1CCC[C@H]1c1cscc1Nc1c(F)c(NCCOC)nc(F)c1C#N

BEN-VAN-d2b455e2-11
0.339

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O=C(Nc1cncnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-3
0.301

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CNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-1
0.298

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1-c1ccnnc1

MED-UNK-28939ac5-8
0.260

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O=C(NCc1cccnc1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-5
0.257

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O=C(NCc1ccccn1)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-4
0.250

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COCCNC(=O)[C@H]1CCC[C@H]1c1ccsc1

ANT-DIA-045cfdc4-2
0.250

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C=CC(=O)NC1CC[C@H](C(N)=O)[C@@H]1c1ccsc1

LON-WEI-af038623-4
0.247

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CNc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-04c86cea-79
0.243

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CCNc1ncc(C#N)cc1[C@@H]1CCC[C@@H]1C(N)=O

PET-SGC-34dcf0dc-1
0.242

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CNc1cnc(F)c(NC(=O)CC2CCCCC2)c1

SID-ELM-b654bfa2-8
0.240

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C=CC(=O)N[C@H](c1nccn1C)C1CCOCC1

DAV-IMP-59dd6621-13
0.240

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.229

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CNc1cnc(Cl)c(NC(=O)CC2CCCCC2)c1

SID-ELM-8b394441-17
0.224

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NC(=O)[C@H]1C[C@H](O)C[C@H]1c1ccsc1-c1ccoc1

MED-UNK-28939ac5-6
0.224

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NC(=O)[C@H]1CCC[C@H]1c1ccsc1

AAR-POS-d2a4d1df-14
0.224

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C=CC(=O)NC1CCN(Cc2cccs2)CC1

SAD-SAT-1f400d17-8
0.221

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C=CC(=O)N(C1CCCc2cc(O)ccc21)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-90
0.218

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CN(C)C(NC(=O)Cc1cncnc1)C1CCC1

MAK-UNK-748f8b7a-3
0.217

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C=CC(=O)N(c1ccc(CCl)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-6
0.217

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CC(=O)NCc1cscc1C1CCCC1C(N)=O

WIL-LEE-1f71e281-2
0.216

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Cc1c(C2CNCC2C(=O)NC(=O)c2cncnc2)cnn1C

MAR-TRE-c317dd82-15
0.216

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C=CC(=O)N(c1ccc(C2(C#N)CCCC2)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-23
0.216

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C=CC(=O)N[C@H]1CCc2ncsc2C1

DAV-IMP-59dd6621-19
0.215

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C=CC(=O)N(C1CCCC1)C(C(=O)Nc1ccc(OC)cc1)c1cccnc1

RAL-MED-9a5eb9cb-8
0.214

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Cn1cc(C2CNCCC2C(=O)NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-59
0.214

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Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)cn1

MAR-TRE-4b834d9a-65
0.213

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C=CC(=O)N(C1CC2(CCCC2)CN1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-25
0.212

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CNc1cncc(NC(=O)CC2CCCCC2)c1

SID-ELM-2583a2cd-19
0.211

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C=CC(=O)Nc1cccc(OC2CC(=O)N2)c1

RAL-MED-2de63afb-9
0.211

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C=CC(=O)Nc1ccccc1Nc1cnccc1C

LON-WEI-af038623-7
0.211

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C=CC(=O)N(c1ccc(C2(Cl)CCCC2)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-19
0.211

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCC1)c1cccnc1

LON-WEI-adc59df6-14
0.209

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C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-22
0.209

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CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-96
0.208

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NC(=O)[C@H]1CCC[C@H]1c1csc2cc(S(N)(=O)=O)ccc12

PET-SGC-481b48b7-2
0.208

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C=CC(=O)NC1CC[C@@H](c2ccsc2)[C@H]1C(N)=O

LON-WEI-af038623-5
0.206

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C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-24
0.205

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Cc1ccncc1NC(=O)[C@@H]1[C@H]2CCCC[C@H]21

MAT-POS-590ac91e-19
0.204

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O=C(NC(=O)C1CNCC1c1ccccc1)c1cncnc1

MAR-TRE-92684b97-38
0.204

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C=CC(=O)N(C1CCC2(CCCC2)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-94
0.204

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C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-21
0.204

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CS(=O)(=O)c1ccc(NC(=O)C[C@@H]2CCCN2)cn1

MAR-TRE-67513f76-90
0.202

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O=C(Nc1cnccc1O)[C@H]1SCCc2sccc21

MAR-TRE-f6f5f473-51
0.202

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O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cnc2ccccc2c1

MAR-TRE-f6f5f473-67
0.202

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CC(NC(=O)c1ccccc1OC1CCCCC1)c1cnccn1

BAR-COM-4e090d3a-26
0.202

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Cn1cc(C2CNCC2C(=O)NC(=O)c2cncnc2)c(=O)n(C)c1=O

MAR-TRE-be9ff7d2-87
0.202

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C=CC(=O)N(c1ccc(CCl)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-5
0.202

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C=CC(=O)N(c1cnn(C(C)(C)C)c1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-30
0.202

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C=CC(=O)N(C1CCCC(C(C)C)CC1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-67
0.202

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C=CC(=O)N(c1cc(C(C)(C)C)on1)C(C(=O)NC1CCC1)c1cccnc1

ERI-UCB-fbdd3ea1-7
0.200

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Nc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2c2ccccc2)cn1

MAR-TRE-f6f5f473-74
0.200

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O=C(NC(c1ccccc1)C1CCOCC1)c1cncnc1

MAR-TRE-8190bb11-56
0.200

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C=CC(=O)N(c1ccc(CC#N)nc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-2
0.200

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C=CC(=O)NCC(=O)N(CCN1CCOCC1)Cc1sccc1Br

JUA-UNI-bc099708-3
0.200

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C=CC(=O)N(c1ccc(CC#N)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-3
0.200

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C=CC(=O)N(c1ccc(C2(Cl)CCCC2)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-20
0.200

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NC(=O)C1CCCC1c1ccccc1CNC(=O)CCl

NIR-THE-99f25457-3
0.200

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C=CC(=O)N(C1CCC2(CCCC2)C1)C(C(=O)NC(C)(C)C)c1cccnc1

LON-WEI-adc59df6-92
0.198

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CNc1cnc(F)c(NC(=O)Nc2ccccc2)c1

SID-ELM-b654bfa2-2
0.198

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CC1=C(C(=O)OC2CCCCC2)C(c2sccc2C)n2nnnc2N1

MAT-POS-b5746674-12
0.196

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C=CC(=O)N(c1ccc(CCl)cc1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-4
0.196

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C[C@@H]1CCCC[C@@H]1CC(=O)Nc1cccnc1

MED-UNK-e6e8ef8a-4
0.196

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O=C(CCNCNc1cncnc1)C1CCCCC1

MAK-UNK-f2409524-10
0.196

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C=CC(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NC1CCCC1)c1cccnc1

LON-WEI-adc59df6-35
0.195

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C=CC(=O)N(c1ccc(CC#N)cn1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-1
0.195

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C=CC(=O)NCc1cnccc1CCNC(=O)NC1CCCCC1

LON-WEI-af038623-1
0.194

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Cc1ccc([C@H]2OCCC[C@H]2C(=O)Nc2ccc(N)nc2)cc1

MAR-TRE-f6f5f473-9
0.194

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CCNC(=O)Nc1ccc(OCC(=O)NC2CCCC2)nc1

MAR-TRE-3e4e6814-82
0.194

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C=CC(=O)Nc1cccc(C(=O)N2CCSCC2)c1

JOO-IND-6372a4f3-1
0.194

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O=C(Nc1ccc(NC(=O)[C@H]2CCCNC2)cn1)C1CC1

MAR-TRE-04c86cea-48
0.194

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Nc1ccc(NC(=O)C2CCOCC2)cn1

MAR-TRE-67513f76-75
0.194

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NC(=O)C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-e82e6c98-94
0.194

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C=CC(=O)N(c1ccc(CCl)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-7
0.193

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.193

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C=CC(=O)Nc1cccc(CN2CCN(c3ccccn3)CC2)c1

SAD-SAT-f0a2747f-4
0.193

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C=CC(=O)N(c1cc(C(C)(C)C)on1)[C@@H](C(=O)NC)c1cnccc1C

DAR-DIA-2b784ede-31
0.193

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O=CNc1ccc(C(=O)NC(c2ccccc2)C2CCOCC2)cc1

RED-RED-10c9212c-47
0.192

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C=CC(=O)N(c1ccc(C2(C#N)CCCC2)nc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-14
0.192

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Cn1nccc1C1CNCC1C(=O)NC(=O)c1cncnc1

MAR-TRE-c317dd82-64
0.192

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C=CC(=O)N(c1ccc(C2(C#N)CCCC2)cc1)[C@@H](C(=O)Nc1c(C)cccc1CC)c1cnccc1C

DAR-DIA-2b784ede-15
0.192

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Discussion:

Contributor: Benjamin P. Brown, Vanderbilt University, Laboratory of Jens Meiler - Thu, 26 Mar 2020 23:41:18 +0000