Molecule Details

MAR-TRE-9c797165-7 View Submission
O=C(O)CCCNC(=O)N[C@H]1CCCN(c2cccnc2)C1=O
Molecular Properties
SMILES:
O=C(O)CCCNC(=O)N[C@H]1CCCN(c2cccnc2)C1=O
MW: 320.15
Fraction sp3: 0.47
HBA: 4
HBD: 3
Rotatable Bonds: 6
TPSA: 111.63
cLogP: 0.74
Covalent Warhead: ✗
Covalent Fragment: ✗

Aliphatic long chain

Long aliphatic chain

O=C(O)CCC(=O)N[C@H]1CCCN(c2cccnc2)C1=O

MAR-TRE-9c797165-66
0.658

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O=C1C(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-7
0.405

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O=C(NC1CC1)C1CCCN(c2ccccc2)C(=O)N1c1cccnc1

SIM-SYN-a98e6a07-6
0.333

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-b780fc43-1
0.330

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CC(=O)CC1CCN(c2cccnc2)C(=O)N1c1cccnc1

EMI-TUK-6c6b371f-1
0.330

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O=C1C(c2ccccc2)OCCN1c1cccnc1

DAR-DIA-fc970077-8
0.326

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O=C1N(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-6
0.325

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O=C1N(c2ccccc2)CCCCN1c1cccnc1

DAR-DIA-fc970077-10
0.325

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O=C1CN(c2ccccc2)CCCN1c1cccnc1

DAR-DIA-fc970077-11
0.315

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O=C1N(c2ccccc2)CCN1c1cccnc1

DAR-DIA-fc970077-1
0.305

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O=C(NC1CC1)C1CCN(c2ccccc2)C(=O)N1c1cccnc1

SIM-SYN-a98e6a07-5
0.303

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O=C1C(c2cccc(Cl)c2)N(Cc2ccccc2)CCN1c1cccnc1

ERI-UCB-ce40166b-24
0.298

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C[C@H]1CCC[C@H](C(=O)Nc2cnn(CC(=O)Nc3cccnc3)c2)C1

MAR-TRE-04c86cea-40
0.290

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O=C1C(c2cccc(Cl)c2)N(CC2CCCCC2)CCN1c1cccnc1

ERI-UCB-ce40166b-22
0.287

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O=C1C(c2ccccc2)C=CCN1c1cccnc1

DAR-DIA-fc970077-12
0.286

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.280

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O=C(Nc1cccnc1)C1CCCN(c2cc(=O)[nH]cn2)C1

MAR-TRE-2fd8122f-8
0.276

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C=CC(=O)N1CC[C@@H](C2CCCCC2)C(=O)N1c1cccnc1

JAN-GHE-d851b096-5
0.273

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CC(=O)N1CCNC2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-1
0.271

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O=C1CN(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-5
0.270

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CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.269

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1

MAR-TRE-3e4e6814-54
0.269

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O=C(CCl)CC1CNC(=O)N1c1cccnc1

NIM-UNI-0ea3b7bf-5
0.269

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.267

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CCc1nc(C)c(CC(=O)NC2CCCN(Cc3cccnc3)C2)c(=O)[nH]1

MAR-TRE-c8530538-63
0.265

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O=C1NC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-2
0.264

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O=C(NCc1cc(Cl)c(Cl)cc1N1CCOCC1)N1CCCC1c1cccnc1

JUL-TUD-06b2044f-154
0.263

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O=C(NCc1ccccc1S(=O)(=O)N1CCCC1)Nc1cccnc1

SAD-SAT-135344c3-3
0.262

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O=C(CCl)N1CCCC(c2nc(-c3cccnc3)nc3ccccc23)C1

WAR-XCH-bdd24732-16
0.261

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O=C(CCCNC(=O)Nc1ccccc1)NCC(=O)NC1CC1

AAR-UNI-c25c2f1e-45
0.260

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CC1=C[C@H](C)[C@H](C(=O)O)[C@H](C(=O)Nc2cccnc2)C1

MAR-TRE-f6f5f473-84
0.260

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

MAR-TRE-c317dd82-14
0.260

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O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1cccnc1

MAR-TRE-7f7bb9f0-68
0.260

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.258

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O=C(NCC1CCCCC1)c1cccnc1

SAN-PRS-52b81272-1
0.258

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O=C(CCn1c(C2CCCN(C(=O)CCl)C2)nc2ccccc21)Nc1cccnc1

PAU-UNI-b33c5197-1
0.258

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O=C1N[C@@H](c2ccc(Cl)cc2)C(=O)N1c1cccnc1

PET-UNK-4dc48bbe-9
0.258

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O=C1CC(c2cccnc2)CCN1c1ccccc1

DAR-DIA-fc970077-4
0.258

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.258

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CC(=O)Nc1cnccc1CCCCNC(=O)NC1CCCCC1

MAK-UNK-f2409524-15
0.257

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O=C(Cc1cccc(N2CCCC2=O)c1)Nc1cccnc1

MAR-TRE-2fd8122f-39
0.252

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CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)c1

MAR-TRE-d0525fbf-54
0.252

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Cn1ccc(N2CCC[C@@H](NC(=O)c3cc(-n4cccc4)cc(C(F)(F)F)c3)C2=O)n1

DAV-UNK-d94803a2-4
0.252

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.250

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O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.250

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CC(=O)N1CCN(Cc2ccccc2)C2NC(=O)N(c3cccnc3)C21

NIM-UNI-36e12f95-2
0.250

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COc1cc(NC(=O)Nc2cccnc2)c(C(=O)N2C(C)CCCC2C)cc1OC

SAD-SAT-689b7d5a-7
0.250

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CN1CCN(C(=O)CCC(=O)O)c2cccnc21

MAR-TRE-67513f76-39
0.250

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCCC1

MAR-TRE-04c86cea-8
0.248

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O=C(C1CN(c2ccccc2)C(=O)N(c2cccnc2)C1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1

KEN-MCD-4729dc98-1
0.248

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N#Cc1cccc(N2CCN(C(=O)CCl)C(c3cccnc3)C2=O)c1

MIC-UNK-df342a3f-1
0.248

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O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccnc1

MAK-UNK-009ebe36-1
0.248

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O=C(NCCCCNC(=O)C1CCCCC1)N[C@@H]1CCc2ccccc21

AAR-UNI-c25c2f1e-4
0.248

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O=C(CCN1C(=O)C2C3CCC(O3)C2C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-72
0.248

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NC[C@H]1CC[C@@H](C(=O)NCCC(=O)Nc2cccnc2)O1

MAR-TRE-9c797165-48
0.248

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N[C@@H]1CCC[C@@H]1CC(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-80
0.248

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O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccnc2)C1

MAR-TRE-2fd8122f-13
0.248

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CS(=O)(=O)N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1

MAR-TRE-7f7bb9f0-33
0.248

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O=C(O)CCCN(C(=O)Nc1cccnc1)c1ccccc1

EMI-TUK-a58865cc-5
0.247

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccnc2)CC1

MAR-TRE-d0525fbf-90
0.247

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C[C@H]1Cc2cc(S(=O)(=O)NCCC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

MAR-TRE-b77b7921-83
0.246

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O=C(CC1CCCC(S(=O)(=O)NCCc2ccccc2)C1)Nc1cccnc1

MAK-UNK-b2c98f02-8
0.246

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

HAN-NEW-5f56c3bc-3
0.245

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O=C(Nc1ccccc1)Nc1cnccc1CCNC(=O)NC1CCCCC1

DAR-DIA-03336633-1
0.245

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O=C(Nc1cccnc1)N[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAK-UNK-009ebe36-9
0.245

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O=C(O)CN1C(=O)CN(C(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-49
0.245

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O=C(CCl)N1CCC(NC2(c3cccnc3)CCCCC2)CC1

WAR-XCH-79d12f6e-5
0.245

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O=C(NC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-2
0.245

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Cc1ccncc1C1CCN(c2cccc(Cl)c2)C1=O

EDJ-MED-e66f2cc5-2
0.245

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O=C(O)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(=O)Nc1cccnc1

MAR-TRE-9c797165-80
0.245

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O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.244

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1

ALP-POS-02c6a514-47
0.244

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O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1ccco1)C1CCN(c2ccccc2)CC1

ALP-POS-b0bc6a46-28
0.244

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O=C(CCl)N1CCN(c2c(F)cc(N(C(=O)c3cccnc3)c3ncccn3)cc2F)CC1

NIM-UNI-310206f0-43
0.243

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)Cc2cccnc2)CC1

BEN-DND-031a96cc-1
0.243

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CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(C(=O)CCl)CC2)cc1

SAD-SAT-29425be4-27
0.243

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O=C(Nc1cccnc1)Nc1cccc(CN2CCCC(O)C2)c1

WIL-UNI-5578df48-30
0.243

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O=C(Nc1ccccc1)C1CCN(C(=O)C2OC2c2cccnc2)CC1

BEN-DND-031a96cc-3
0.243

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NC[C@@H]1CCC[C@@H]1C(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-74c6519b-81
0.243

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O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-91
0.242

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O=C(CCl)N1CCCC(c2nc3ccccc3o2)C1

IND-SYN-6c8299e8-1
0.242

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O=C(c1ccc(COc2ncc(-c3cccc(Br)c3)c(=O)n2-c2cccnc2)cc1)N1CCOCC1

NIM-UNI-534877e5-3
0.242

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.242

View
O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.242

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.242

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O=C(Nc1cccnc1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1

MAR-TRE-f6f5f473-6
0.242

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O=C(NCCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-10
0.241

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O=C(Cn1c(=O)n(Cc2cccnc2)c(=O)c2ncccc21)NC1CCCC1

MAR-TRE-b77b7921-13
0.241

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1

KEI-TRE-d5e2018a-73
0.241

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O=C(Nc1ccccc1)C1CCN(C(=O)C(Cl)c2cccnc2)CC1

BEN-DND-031a96cc-2
0.240

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O=C1N(c2cccnc2)Cc2cc(F)c(Cl)cc2N1c1ccccc1

RAI-NOV-c18e0037-6
0.240

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COc1cc(OC)cc(N2CC(C(=O)Nc3cccnc3)CC2=O)c1

MAR-TRE-2fd8122f-42
0.240

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O=C(CCC1CCNCC1)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-74
0.240

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O=C(NCCc1ccncc1)NC1CCCCC1

AAR-POS-d2a4d1df-12
0.239

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O=C(NCc1nc2ccccc2c(=O)[nH]1)C(c1cccnc1)N1CCCC1

MAR-TRE-c8530538-71
0.239

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

LON-WEI-af038623-1
0.238

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O=C1c2cc(F)c(Cl)cc2C(c2ccccc2)C(=O)N1c1cccnc1

MAK-UNK-9e4a73aa-3
0.238

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1

MAR-TRE-04c86cea-17
0.238

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CN(CCCNC(=O)NC1CCCCC1)Cc1cncnc1

MAK-UNK-f2409524-3
0.238

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O=C(NCC1CC1)N(Cc1cccnc1)C(=O)c1ccccc1

MIC-SGC-657978c3-4
0.238

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Sun, 28 Jun 2020 16:12:13 +0000