Molecule Details

MAR-TRE-04c86cea-64 View Submission
Cc1c(CCC(=O)Nc2cccnc2)c(=O)oc2c(C)c(O)ccc12
Molecular Properties
SMILES:
Cc1c(CCC(=O)Nc2cccnc2)c(=O)oc2c(C)c(O)ccc12
MW: 338.13
Fraction sp3: 0.21
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 92.43
cLogP: 3.08
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-1712330203
MolPort: MolPort-002-666-508

cumarine

Filter14_thio_oxopyrylium_salt

Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)c(Cl)cc12

MAR-TRE-b77b7921-39
0.441

View
Cc1c(CC(=O)Nc2cccnc2)c(=O)oc2cc(O)ccc12

MAR-TRE-04c86cea-41
0.440

View
COc1cc(CCC(=O)Nc2cccnc2)cc(OC)c1OC

MAR-TRE-3e4e6814-50
0.417

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

MAR-TRE-2fd8122f-93
0.400

View
O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.395

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

MAR-TRE-2fd8122f-80
0.389

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O=C(CCc1nc2ncccc2[nH]1)Nc1cccnc1

MAR-TRE-9c797165-12
0.389

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.389

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

CHA-MCP-85291e1d-4
0.386

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

MAR-TRE-67513f76-97
0.383

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

MAR-TRE-67513f76-81
0.380

View
Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.378

View
Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.373

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.370

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.369

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.366

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.366

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.366

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

MAR-TRE-67513f76-87
0.364

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.361

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CC(C)SCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-23
0.356

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

MAR-TRE-7f7bb9f0-49
0.353

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

MAR-TRE-04c86cea-97
0.352

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

MAR-TRE-9c797165-57
0.351

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.349

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.349

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

MAR-TRE-67513f76-93
0.349

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

MED-UNK-e6e8ef8a-4
0.349

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CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.348

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CCc1ccc2oc(Br)c(CC(=O)Nc3cccnc3)c2c1

MAR-TRE-f6f5f473-95
0.347

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.345

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

MED-UNK-e6e8ef8a-5
0.345

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

MAR-TRE-2fd8122f-72
0.344

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

MAR-TRE-3e4e6814-100
0.344

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N[C@@H](C(=O)NCCC(=O)Nc1cccnc1)C1CCOCC1

MAR-TRE-7f7bb9f0-82
0.344

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.341

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Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.341

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

MED-UNK-e6e8ef8a-3
0.341

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N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.341

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

MAR-TRE-67513f76-92
0.340

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

MAR-TRE-3e4e6814-28
0.340

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Cn1c(=O)c2ccn(CC(=O)Nc3cccnc3)c2n(C)c1=O

MAR-TRE-9c797165-21
0.340

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.338

View
O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.338

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

KEI-TRE-d5e2018a-68
0.337

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

MAR-TRE-2fd8122f-62
0.337

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.333

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

MAR-TRE-74c6519b-58
0.333

View
O=C(CCCc1nnc2ccccn12)Nc1cccnc1

MAR-TRE-04c86cea-93
0.333

View
N#Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-14
0.333

View
Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1cccnc1

KEI-TRE-d5e2018a-45
0.333

View
O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.333

View
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-46
0.333

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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(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-fd17a9b8-39
0.330

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O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-82
0.330

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

MAR-TRE-9c797165-87
0.330

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

MAR-TRE-9c797165-48
0.330

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Cn1c(=O)c2c(ncn2CC(=O)Nc2cccnc2)n(C)c1=O

MAR-TRE-9c797165-60
0.330

View
N#Cc1cn(CC(=O)Nc2cccnc2)c(=O)[nH]c1=O

MAR-TRE-2fd8122f-68
0.330

View
O=C(Cc1nnc(O)c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-55
0.330

View
Cc1cn(C)c(CC(=O)Nc2cccnc2)c1C(=O)O

MAR-TRE-67513f76-13
0.330

View
CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.329

View
Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.329

View
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.329

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

MAR-TRE-04c86cea-51
0.327

View
O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.326

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

MAR-TRE-b77b7921-53
0.326

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

KEI-TRE-d5e2018a-77
0.326

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

MAR-TRE-3e4e6814-67
0.326

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

MAR-TRE-74c6519b-54
0.326

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

ANN-UNI-26382800-5
0.326

View
Cc1noc(C)c1CCC(=O)Nc1ccc(N)nc1

MAR-TRE-4b834d9a-89
0.326

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

MAR-TRE-74c6519b-47
0.326

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

MAR-TRE-67513f76-73
0.326

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

MED-UNK-e6e8ef8a-2
0.326

View
O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.326

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

MAK-UNK-a7b37c5e-2
0.326

View
O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.325

View
O=C(Cn1ccc2c(cnc3ccnn32)c1=O)Nc1cccnc1

MAR-TRE-7f7bb9f0-50
0.324

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

MAR-TRE-7f7bb9f0-72
0.323

View
O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.323

View
NCC1(C(=O)NCCC(=O)Nc2cccnc2)CCOCC1

MAR-TRE-7f7bb9f0-81
0.323

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

KEI-TRE-d5e2018a-92
0.323

View
Cc1nc2ccccc2n(CC(=O)Nc2cccnc2)c1=O

MAR-TRE-4b834d9a-96
0.323

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

MAR-TRE-74c6519b-81
0.323

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

MAR-TRE-b77b7921-74
0.323

View
O=C(C[C@H](NCc1ccco1)C(=O)O)Nc1cccnc1

MAR-TRE-9c797165-8
0.323

View
O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.321

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

MAR-TRE-9c797165-95
0.320

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

MAK-UNK-ca11b4f7-3
0.320

View
Cc1ccc2c(c1)C(C)(C)C(=O)N2CC(=O)Nc1cccnc1

MAR-TRE-f6f5f473-46
0.320

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

THO-SYG-f9b2970d-2
0.320

View
CC1Oc2ccccc2N(CC(=O)Nc2cccnc2)C1=O

MAR-TRE-2fd8122f-49
0.320

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

MAR-TRE-2fd8122f-2
0.319

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

MAR-TRE-9c797165-52
0.319

View
O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.319

View
O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.318

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

MAR-TRE-d0525fbf-33
0.317

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

MAR-TRE-b77b7921-80
0.316

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 01 Jul 2020 21:10:05 +0000