Molecule Details

RAF-POL-9fce0577-4 View Submission
C[C@@H]1CC[C@@H]1NC(=O)N1CC[C@H](c2nc[nH]n2)C1
Molecular Properties
SMILES:
C[C@@H]1CC[C@@H]1NC(=O)N1CC[C@H](c2nc[nH]n2)C1
MW: 249.318
Fraction sp3: 0.75
HBA: 3
HBD: 2
Rotatable Bonds: 2
TPSA: 73.91
cLogP: 1.1021
Covalent Warhead: ✗
Covalent Fragment: ✗

CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC#CBr

AAR-POS-d2a4d1df-16

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COC(=O)C1CC1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

RED-RED-10c9212c-38
0.242

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Cc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-1
0.241

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COCC(N)C(=O)N1CCC(c2c[nH]c3ncccc23)CC1

MAR-TRE-3159af1a-69
0.240

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O=C(NCC1CCC(c2nc[nH]n2)O1)c1cncnc1

MAR-TRE-e82e6c98-2
0.236

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Cc1cnc2c(c1)N(C(=O)Nc1ccccc1)N(C(=O)NC1CC1)C2

ASH-UNK-40b46b30-12
0.229

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Cc1cnc2c(c1)N(C(=O)CC1CCCCC1)N(C(=O)NC1CC1)C2

SAD-SAT-cefd50cc-4
0.229

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O=C(C1CNCC(C(=O)N2CCC(c3ccncn3)CC2)C1)N1CCOCC1

MAR-TRE-dab8f6ea-14
0.228

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CS(=O)(=O)N1CCCC(NC(=O)c2cncnc2)C1

MAR-TRE-be9ff7d2-42
0.224

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COCC(=O)N1CCC(NC(=O)c2cncnc2)CC1

MAR-TRE-e82e6c98-65
0.224

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Cc1cc(C)nc(NC2CCN(C(=O)CCl)CC2)n1

GIA-UNK-a79af1bc-1
0.222

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2C)c1C#N

MAR-TRE-0fda4e82-53
0.222

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Cc1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)n[nH]1

RED-RED-10c9212c-1
0.221

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Cc1c(Cl)cncc1NC(=O)N1CC[C@@H](C(=O)O)C1

MAR-TRE-67513f76-65
0.221

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CCNc1ncc(OC)cc1CN1CCN(C(=O)CCl)CC1

DAR-DIA-fb20be43-5
0.220

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CC(=O)N1CCC(S(=O)(=O)NC(=O)c2cncnc2)CC1

MAR-TRE-be9ff7d2-88
0.220

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CC1CCN(C(=O)CSc2ncccc2C#N)CC1

MAR-TRE-1c920f6f-10
0.218

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CC1CCN(C(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1

MAR-TRE-3e4e6814-20
0.216

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Cn1cc(C2CN(C(=O)c3cscn3)CC2NC2CCNC2=O)cn1

KUS-THE-322b9b63-3
0.216

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Cc1cccnc1NC(=O)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-21
0.216

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CC(=O)Nc1cncc2c1CCN(C(=O)NC1CCCCC1)C2

DOU-UNK-b5326f8f-3
0.215

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C[C@@]1(c2cccc(C(=O)N3CCC[C@H](c4n[nH]c(-c5ccccc5)n4)C3)c2)NC(=O)NC1=O

VLA-UNK-c3e99b7a-8
0.214

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CC(=O)Nc1cccc(N2CCCC2C)c1

MAK-UNK-7a704a63-12
0.212

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O=C(NC1CCCCC1)N1CCCCC1c1nnc(-c2cnccn2)[nH]1

MAT-POS-ea426761-47
0.212

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O=C(Nc1ccccc1OCC1(c2ccccn2)CCCC1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-9
0.212

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)NC3CCCC3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-18
0.210

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COc1ccc(Cl)cc1C1CCN(C(=O)c2cc(=O)[nH]c3cccc(OC)c23)CC1

DAR-DIA-1a77c53a-2
0.210

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O=C(c1ccnc2[nH]cnc12)N1CCC[C@@H](F)C1

RAF-POL-950dada1-23
0.209

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CNC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-4
0.209

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CC(=O)Nc1cnccc1CC1CCCN(C(=O)NC2CCCCC2)C1

MAK-UNK-f2409524-28
0.208

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Cc1nc(CCNC(=O)C2CCCN(c3ccccn3)C2)cc(=O)[nH]1

MAR-TRE-c8530538-59
0.208

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CC1CCN(C(=O)c2cc[nH]n2)C(CNc2nc(C3CCC3)ns2)C1

KUS-THE-322b9b63-4
0.208

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CNC(=O)OC1CCN(C(=O)c2ccncc2)CC1

GIA-UNK-595fac82-3
0.207

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CC(=O)Nc1cccc(N2CCCC2N)c1

MAK-UNK-c8c8f7e2-21
0.207

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CCc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)nc1

MAK-UNK-c97f7c8f-2
0.207

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C=CC(=O)N1CCN(Cc2ccc(C3CC3)cc2)[C@H](C)C1

ANT-OPE-3756b28b-1
0.207

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O=C(NC1CCCN(S(=O)(=O)C2CC2)C1)c1cncnc1

MAR-TRE-799db12b-29
0.207

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CN1CCN(C(=O)C(CO)c2c[nH]c3ncccc23)CC1

NIC-BIO-5044b423-1
0.207

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O=C(NC(=O)C1CCCN(C(=O)C2CCNCC2)C1)c1cncnc1

MAR-TRE-a9136c7b-44
0.207

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O=C(Nc1ccccc1Oc1ccccn1)C1CCN(C(=O)CCl)CC1

MAK-UNK-a7992eb3-8
0.206

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O=C(O)C1CCCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-80
0.206

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O=C(Nc1cccc(-c2cc[nH]n2)c1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-2
0.206

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O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(c2cccc(Cl)c2)CC1

NAU-LAT-56d5284e-2
0.204

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O=C(NCC1CCCO1)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1

JUL-TUD-06b2044f-58
0.204

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Cc1c(C(=O)N2CCC(C3CCNC3)CC2)cccc1-c1ccccn1

LON-WEI-b2874fec-6
0.204

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CCCNC(=O)N1CCCCC1c1nnc(C2CC2)[nH]1

MAT-POS-ea426761-48
0.202

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CC(=O)N1CCC(c2nc(CNC(=O)c3cncnc3)n[nH]2)CC1

MAR-TRE-be9ff7d2-99
0.202

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O=C(O)C1CCN(S(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1

MAR-TRE-3159af1a-54
0.202

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CN1CCN(C(=O)Cc2c[nH]c3nccc(NC(=O)NC4CCCCC4)c23)CC1

DAR-DIA-03336633-12
0.200

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NC1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1

NIC-BIO-25446079-2
0.200

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-1
0.200

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O=C(Nc1ccc(N2CCCC2=O)cn1)C1CCNCC1

MAR-TRE-7f7bb9f0-54
0.200

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CC1CN(C(=O)CN2CCC(Nc3ncccn3)C(O)C2)CC(C)O1

MAR-TRE-dab8f6ea-17
0.200

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-7a704a63-14
0.200

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COC1CCCN1c1cccc(NC(C)=O)c1

MAK-UNK-c8c8f7e2-28
0.200

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-f650c5f2-4
0.200

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

AAR-POS-5507155c-2
0.200

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COc1ccc(NC(=O)C2CCN(C(=O)CCl)CC2)cn1

LON-WEI-120e5cf5-17
0.200

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CC(=O)Nc1cccc(N2CCCC2OO)c1

MAK-UNK-c8c8f7e2-29
0.200

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O=C(COc1cccc(-n2cnnc2)c1)NC1CCCc2c1[nH]c1ccccc21

MAT-POS-b5746674-20
0.198

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COCCn1c(=O)n([C@H]2CCCN(C(=O)NC(C)(C)C)C2)c2ncccc21

MAR-TRE-9c797165-97
0.198

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Cc1cccc(C2CCCCN2C(=O)C(C)c2cncnc2)c1C

RED-RED-10c9212c-37
0.198

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Cc1nnccc1C(=O)N1CC[C@@H]2OCC[C@@H]2C1

RAF-POL-b61b4b25-8
0.198

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Cc1cc(C(=O)N2CCC(C3CCNC3)CC2)cc(C)c1OC(F)F

LON-WEI-b2874fec-11
0.198

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Cn1cncc1CNC(=O)N1CCC[C@@H](F)C1

RAF-POL-950dada1-5
0.198

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COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1

JON-UNI-bb9dc649-13
0.198

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CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.198

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O=C(Cc1cncnc1)NC1CCCNC1

MAK-UNK-748f8b7a-7
0.198

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-7a704a63-13
0.198

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CC(=O)Nc1cccc(N2CCCC2O)c1

MAK-UNK-c8c8f7e2-26
0.198

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CC1CCN(C(=O)CCl)CC1

SAD-SAT-d8079f6f-4
0.197

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O=C(NC1CCN(c2ccc(Cl)cc2)C1)C1Cc2cncn2C(=O)N1

COM-UCB-1ef4e90e-18
0.196

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CC1C(C(=O)O)CCCN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-92
0.196

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COc1ccc2c(c1)CC(C)CC2NC(=O)c1cncnc1

MAR-TRE-9d18ae8c-90
0.196

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2)c1

MAR-TRE-c317dd82-44
0.196

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CN1CCN(C(=O)Cc2c[nH]c3nccnc23)CC1

SID-ELM-1f105489-2
0.195

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C/C(=C/CCNc1cncnc1)NC1CCCCC1

MAK-UNK-f2409524-13
0.195

View
CC(=O)Nc1cccc(N2CCC(O)C2)c1

MAK-UNK-c8c8f7e2-27
0.195

View
O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.195

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CC(=O)N1CCC(Oc2ccsc2)NC1

MAK-UNK-212f693e-3
0.195

View
CNC(=O)OC1CCN(C(=O)c2ccccc2)CC1

GIA-UNK-595fac82-2
0.195

View
CC(=O)N1CCC(Nc2ccsc2)CC1

MAK-UNK-212f693e-14
0.195

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

MAT-POS-b5746674-101
0.194

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Cc1ncoc1C(=O)N1CCC[C@H](n2c(=O)n(C)c3cccnc32)C1

MAR-TRE-67513f76-56
0.194

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CC1CN(C(=O)c2cc(=O)[nH]c3ccccc23)CCN1c1cccc(Cl)c1

MAT-POS-54c4bf04-4
0.194

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-4d77710c-34
0.194

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CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-34
0.194

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COCc1cc(C)nc(SCC(=O)NC2CCCCC2)c1C#N

MAR-TRE-0fda4e82-42
0.194

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CC1CCC(C(=O)O)CN1S(=O)(=O)c1c[nH]c2nccc(Cl)c12

MAR-TRE-3159af1a-6
0.194

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C[C@@H]1CN(C(=O)Nc2cnnn2C2CC2)Cc2ccccc2O1

JAG-UCB-c61058a9-33
0.194

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CC(=O)OCC(C(=O)N1CCN(C)CC1)c1c[nH]c2ncccc12

NIC-BIO-2722da07-1
0.194

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CC(C)COc1ccc(C(C)NC(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-28
0.194

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COc1cc(OC)cc(N2CCC(NC(=O)c3cncnc3)C2=O)c1

MAR-TRE-c317dd82-14
0.194

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CN(c1ccc(C#N)cn1)C1CCN(C(=O)CCl)CC1

VIK-SYN-9a3d118a-8
0.193

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O=C(N[C@@H]1[C@H]2CCC[C@H]21)N1CCn2cncc2C1

RAF-POL-9fce0577-3
0.193

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Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.193

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.193

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NCc1ccc(C2CCN(C(=O)CCl)CO2)cc1

NIM-UNI-43fe0159-2
0.193

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O=C(O)C1CN(c2c[nH]nc2CCl)C(=O)N1

MAR-TRE-423310b6-77
0.193

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O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21)N1CCCCC1c1nc[nH]n1

EDG-MED-ba1ac7b9-9
0.193

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CNC(=O)OC1CCN(C(=O)N2CCCCC2)CC1

GIA-UNK-595fac82-1
0.192

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Discussion:

Contributor: Rafał Madaj, Polish Academy of Sciences - Thu, 09 Apr 2020 09:19:05 +0000