Molecule Details

MAR-TRE-3e4e6814-47 View Submission
O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1
Molecular Properties
SMILES:
O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1
MW: 310.11
Fraction sp3: 0.12
HBA: 4
HBD: 3
Rotatable Bonds: 3
TPSA: 100.19
cLogP: 1.16
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-035-814-050

O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1cccnc1

MAR-TRE-4b834d9a-77
0.716

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O=C(C[C@H]1NC(=O)c2ccccc21)Nc1cccnc1

MAR-TRE-74c6519b-54
0.573

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.440

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.440

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.440

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O=C(C[C@@H]1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

MAR-TRE-b77b7921-53
0.435

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O=C(CC1NC(=O)N(C2CCCCC2)C1=O)Nc1cccnc1

KEI-TRE-d5e2018a-77
0.435

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.433

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.429

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O=C(C[C@H]1CC[C@@H](F)CC1)Nc1cccnc1

MED-UNK-e6e8ef8a-2
0.429

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C[C@H]1CC[C@H](CC(=O)Nc2cccnc2)CC1

MED-UNK-e6e8ef8a-3
0.429

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O=C(CCC1NC(=O)c2ccccc2NC1=O)NCc1ccco1

MAR-TRE-fd17a9b8-19
0.422

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

MED-UNK-e6e8ef8a-5
0.416

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O=C(CC(=O)Nc1cccnc1)Nc1cccnc1

MAR-TRE-67513f76-81
0.403

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

MED-UNK-e6e8ef8a-4
0.400

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.395

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.392

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.391

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.387

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.385

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O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cccnc1

MAR-TRE-74c6519b-58
0.379

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O=C(CC1CCC(S(=O)(=O)NCCc2ccccc2)CC1)Nc1cccnc1

MAK-UNK-b2c98f02-9
0.379

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.373

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O=C(CC[C@H]1CCNC1)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-67
0.372

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.371

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.369

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

MAR-TRE-b77b7921-74
0.368

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.367

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O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.365

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

MAR-TRE-2fd8122f-27
0.364

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O=C(Nc1cccnc1)Nc1ccccc1-c1cccc(=O)[nH]1

HUB-UNK-9845d277-3
0.364

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CC(C)N1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-2
0.363

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.362

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.361

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N[C@@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-74c6519b-91
0.360

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.360

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O=C(CC[C@H]1CCNC1)NCCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-59
0.360

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O=C(CNC(=O)[C@H]1CC12CCNCC2)Nc1cccnc1

MAR-TRE-74c6519b-17
0.360

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

MAR-TRE-2fd8122f-72
0.360

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O=C(CC1C[C@@H]2CC[C@@H](C1)N2)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-49
0.360

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.359

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N#Cc1cncc(CC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-17
0.357

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O=C(C[C@@]1(C(=O)Nc2cccnc2)CCNC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-46
0.357

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O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1cccnc1

MAR-TRE-04c86cea-5
0.356

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

MAK-UNK-b2c98f02-8
0.356

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O=C(CCCCC1C2NC(=O)NC2CS1(=O)=O)Nc1cccnc1

MAR-TRE-2fd8122f-20
0.354

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O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.354

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CC1(C)S[C@H]2c3ccccc3C(=O)N2[C@@]1(C)C(=O)NCCC(=O)Nc1cccnc1

MAR-TRE-d0525fbf-75
0.352

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.349

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.349

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.346

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.346

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O=C(CC1(c2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-2
0.345

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.345

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.345

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CCC(C(=O)Nc1cccnc1)N(c1ccccc1)S(C)(=O)=O

KEI-TRE-d5e2018a-81
0.345

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.345

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

MAR-TRE-7f7bb9f0-68
0.344

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CCNC1CCC(C#N)CC1CC(=O)Nc1cccnc1

SAD-SAT-cefd50cc-6
0.344

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CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)C[C@@H]1CC(=O)Nc1cccnc1

THO-SYG-f9b2970d-6
0.343

View
O=C(CC1CCCCC1S(=O)(=O)NCCc1ccccc1)Nc1cccnc1

MAK-UNK-b2c98f02-7
0.343

View
O=C(Cc1ccccc1C(=O)O)Nc1cccnc1

MAK-UNK-a7b37c5e-2
0.341

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O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-2
0.341

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.341

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O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cccnc1

MAR-TRE-74c6519b-47
0.341

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.341

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

MAR-TRE-b77b7921-91
0.341

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Cn1c(=O)n(CC(=O)Nc2cccnc2)c2ccccc21

MAR-TRE-4b834d9a-31
0.341

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.338

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.338

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O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.337

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O=C(CCS(=O)(=O)Cc1ccccc1)Nc1cccnc1

MAR-TRE-04c86cea-97
0.337

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.337

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O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)Nc1cccnc1

MAR-TRE-04c86cea-31
0.337

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Cc1cnc2n(c1=O)[C@H](CC(=O)Nc1cccnc1)CS2

MAR-TRE-7f7bb9f0-72
0.337

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CC(C)c1cc(=O)n2c(n1)SC[C@H]2CC(=O)Nc1cccnc1

MAR-TRE-9c797165-22
0.337

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CC[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cccnc3)cc2NC1=O

MAR-TRE-04c86cea-7
0.337

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O=C(CC1(C#CC2CCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-1
0.333

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C[C@@H]1OCCN[C@@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-9c797165-38
0.333

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CC(C)N(C)C(=O)[C@H]1CCN(C(=O)CCl)[C@H](CC(=O)Nc2cccnc2)C1

THO-SYG-f9b2970d-5
0.333

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.333

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O=C(C[S+]([O-])CC(=O)Nc1cccnc1)Nc1ccc(F)cc1

MAR-TRE-7f7bb9f0-56
0.333

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

MAR-TRE-2fd8122f-81
0.333

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O=C(CN1C(=O)CSc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-43
0.333

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O=C(CCC(=O)Nc1cccnc1)NCc1ccco1

MAR-TRE-67513f76-87
0.333

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O=C(C[C@H]1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)Nc1cccnc1

MAR-TRE-4b834d9a-74
0.330

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C[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)Nc3cccnc3)cc2NC1=O

MAR-TRE-b77b7921-17
0.330

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Cc1nc2n(c(=O)c1C)[C@H](CC(=O)Nc1cccnc1)CS2

MAR-TRE-7f7bb9f0-53
0.330

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O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1cccnc1

MAR-TRE-3e4e6814-66
0.330

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O=C(CCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-100
0.330

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.330

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O=C(CNC(=O)C1(n2cccn2)CCNCC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-8
0.330

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N[C@H]1CCC[C@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-b77b7921-97
0.330

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

MAR-TRE-b77b7921-80
0.330

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O=C(Cc1nnc(O)c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-55
0.330

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O=C(C[C@H](NCc1cccnc1)C(=O)O)Nc1cccnc1

MAR-TRE-d0525fbf-91
0.329

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.329

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.329

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.329

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.329

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Tue, 30 Jun 2020 13:44:19 +0000