Molecule Details

MAR-TRE-3e4e6814-50 View Submission
COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC
Molecular Properties
SMILES:
COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC
MW: 316.14
Fraction sp3: 0.29
HBA: 5
HBD: 1
Rotatable Bonds: 7
TPSA: 69.68
cLogP: 2.68
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-2396964141
MolPort: MolPort-007-945-589

COc1ccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)cn1

MAR-TRE-4b834d9a-78
0.646

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1OC

MAR-TRE-3e4e6814-39
0.646

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NS(=O)(=O)c1cccc(CCC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-4
0.514

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

MAR-TRE-67513f76-81
0.491

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COc1cc2ncn(CCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-9c797165-95
0.482

View
O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.476

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.475

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COc1cc2ncn(CCCC(=O)Nc3cccnc3)c(=O)c2cc1OC

MAR-TRE-2fd8122f-100
0.471

View
COc1ccc(N(CCCC(=O)Nc2cccnc2)S(C)(=O)=O)cc1

KEI-TRE-d5e2018a-92
0.462

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.450

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

MAR-TRE-04c86cea-97
0.432

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COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1Cl

KEI-TRE-d5e2018a-54
0.432

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

MAR-TRE-67513f76-87
0.427

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.424

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.420

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COc1ccc(NC(=O)C[C@@H](C)CC(=O)Nc2cccnc2)c(OC)c1

MAR-TRE-3e4e6814-6
0.420

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COc1cc(CCC(=O)Nc2ccc(N)nc2)cc(OC)c1

MAR-TRE-3e4e6814-87
0.419

View
O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.418

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O=C(CCc1nc2ncccc2[nH]1)Nc1cccnc1

MAR-TRE-9c797165-12
0.418

View
Cn1ncc2c(=O)[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-80
0.417

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Cc1c(CCC(=O)Nc2cccnc2)c(=O)oc2c(C)c(O)ccc12

MAR-TRE-04c86cea-64
0.417

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COc1ccc(CCC(=O)Nc2ccc(N)nc2)cc1OC

MAR-TRE-74c6519b-46
0.416

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COc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c(OC)c1

MAR-TRE-7f7bb9f0-6
0.415

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.414

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.414

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1OC

KEI-TRE-d5e2018a-87
0.414

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COc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccnc2)cc1

MAR-TRE-7f7bb9f0-90
0.413

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.412

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.412

View
O=C(CCc1nc2ncc(Br)cc2[nH]1)Nc1cccnc1

MAR-TRE-67513f76-97
0.410

View
Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.408

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.408

View
O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.408

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CC(=O)c1cn(CCC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-68
0.407

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.406

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)cc1Cl

KEI-TRE-d5e2018a-59
0.404

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1OC

KEI-TRE-d5e2018a-18
0.400

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1OC

KEI-TRE-d5e2018a-33
0.400

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COc1c(NC(=O)Nc2cccnc2)cc(C(C)(C)C)cc1C(C)(C)C

SAD-SAT-689b7d5a-8
0.397

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.397

View
COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(C)cc2)cc1Br

KEI-TRE-d5e2018a-78
0.396

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

KEI-TRE-d5e2018a-88
0.395

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1

MAR-TRE-74c6519b-56
0.395

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Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3cccnc3)nc21

MAR-TRE-2fd8122f-93
0.395

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.395

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CC(=O)Nc1ccc(SCCCC(=O)Nc2cccnc2)nn1

MAR-TRE-3e4e6814-28
0.395

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NS(=O)(=O)c1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-2
0.395

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COc1ccc(OC)c(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-93
0.393

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1OC

KEI-TRE-d5e2018a-75
0.393

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CC(=O)NCCc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-1
0.392

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

MAR-TRE-67513f76-93
0.392

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COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O

KEI-TRE-d5e2018a-2
0.391

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

MAR-TRE-d0525fbf-92
0.391

View
COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(F)cc2)cc1

KEI-TRE-d5e2018a-95
0.391

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CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.390

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.390

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.389

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.389

View
COc1ccc(CC(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1

MAR-TRE-2fd8122f-35
0.389

View
COc1ccc(Cl)cc1N(CC(=O)Nc1cccnc1)S(=O)(=O)c1ccccc1

MAR-TRE-4b834d9a-79
0.389

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

MED-UNK-e6e8ef8a-5
0.389

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Cc1cc(OCC(=O)Nc2cccnc2)ccc1[N+](=O)[O-]

KEI-TRE-d5e2018a-14
0.388

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.387

View
C#Cc1cccc(NC(=O)CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-57
0.387

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.386

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O=C(CCCc1nnc2ccccn12)Nc1cccnc1

MAR-TRE-04c86cea-93
0.386

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COc1ccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl

KEI-TRE-d5e2018a-50
0.385

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COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccnc2)c2ccc(Cl)cc2)cc1

KEI-TRE-d5e2018a-84
0.384

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

MED-UNK-e6e8ef8a-3
0.384

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.384

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COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccnc3)n2)cc1OC

KEI-TRE-d5e2018a-66
0.383

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CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12

KEI-TRE-d5e2018a-74
0.383

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

MAR-TRE-2fd8122f-72
0.383

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

DAR-DIA-23aa0b97-17
0.382

View
N#Cc1cccc(CC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-5
0.382

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

MAR-TRE-7f7bb9f0-46
0.382

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C[C@H](O)CN1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-67513f76-73
0.382

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COc1ccc(CCN2CC(C(=O)Nc3cccnc3)CC2=O)cc1OC

MAR-TRE-2fd8122f-74
0.380

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CC(C)(C)n1ncc2c(=O)n(CCC(=O)Nc3cccnc3)cnc21

MAR-TRE-9c797165-87
0.379

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Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc21

MAR-TRE-d0525fbf-33
0.379

View
O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.378

View
C[C@@H](N)[C@@H](C)C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-49
0.378

View
O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.377

View
CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-98
0.375

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.375

View
O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.375

View
O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.375

View
O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.375

View
Cc1ccc2[nH]cc(CCC(=O)NCC(=O)Nc3cccnc3)c2c1

MAR-TRE-04c86cea-51
0.375

View
CN[C@@H](C(=O)NCCC(=O)Nc1cccnc1)c1cnn(C)c1

MAR-TRE-9c797165-57
0.373

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

MAR-TRE-74c6519b-81
0.373

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

MED-UNK-e6e8ef8a-4
0.373

View
Cn1c(=O)c2c(ncn2CCCC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-2fd8122f-62
0.372

View
COc1cccc(-c2cc(CC(=O)Nc3cccnc3)no2)c1

MAR-TRE-3e4e6814-79
0.372

View
CN1CCN([C@@H](CC(=O)Nc2cccnc2)C(=O)O)CC1

MAR-TRE-9c797165-52
0.372

View
NS(=O)(=O)Cc1cccc(CC(=O)Nc2cccnc2)c1

CHA-MCP-85291e1d-5
0.372

View
COc1cccc(N(CC(=O)Nc2cccnc2)S(=O)(=O)c2ccccc2)c1

KEI-TRE-d5e2018a-64
0.371

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

MAR-TRE-74c6519b-58
0.370

View
CS(=O)(=O)c1cccc(S(=O)(=O)NCC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-2
0.370

View
O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.370

View

Discussion:

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