Molecule Details

MAR-TRE-3e4e6814-8 View Submission
COc1cccc(CSc2nc(C)c(CC(=O)Nc3cccnc3)c(=O)[nH]2)c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COc1cccc(CSc2nc(C)c(CC(=O)Nc3cccnc3)c(=O)[nH]2)c1
MW: 396.13
Fraction sp3: 0.2
HBA: 6
HBD: 2
Rotatable Bonds: 7
TPSA: 96.97
cLogP: 2.96
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-9802973866
MolPort: MolPort-009-734-256

COc1cccc(CSc2nc(CC(=O)Nc3cccnc3)cc(=O)[nH]2)c1

MAR-TRE-74c6519b-19
0.667

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

MAR-TRE-3e4e6814-79
0.402

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

MAR-TRE-2fd8122f-46
0.385

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

MAK-UNK-c749d764-23
0.381

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

MAR-TRE-04c86cea-41
0.375

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.374

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.374

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Cc1nc(C)c(CC(=O)NCCCNc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-32
0.373

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.368

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.366

View
Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.366

View
Cc1nc(SCC(=O)Nc2cccc(O)c2)[nH]c(=O)c1CCO

MAR-TRE-fd17a9b8-12
0.365

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

MAR-TRE-7f7bb9f0-90
0.365

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

MAR-TRE-b77b7921-39
0.364

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

CHA-MCP-85291e1d-1
0.364

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.364

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

KEI-TRE-d5e2018a-92
0.363

View
CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.363

View
Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.359

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COc1cccc(C(C(=O)O)C(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-97
0.357

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

MAK-UNK-a7b37c5e-5
0.356

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

ANN-UNI-26382800-5
0.354

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

MAR-TRE-2fd8122f-35
0.351

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

CHA-MCP-85291e1d-2
0.351

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

MAR-TRE-3e4e6814-50
0.351

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

KEI-TRE-d5e2018a-64
0.349

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Cc1cc2c(=O)[nH]c(CSCC(=O)Nc3cccnc3)nc2s1

MAR-TRE-04c86cea-96
0.349

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.348

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

CHA-MCP-85291e1d-5
0.347

View
COc1cccc(CC(=O)Nc2cnccc2C)c1

EDJ-MED-e58735b6-1
0.347

View
CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.347

View
COc1cccc(N(C(C)C(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-34
0.346

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

MAR-TRE-2fd8122f-39
0.346

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.344

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.344

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COc1cccc([C@H](CNC(=O)C(=O)Nc2cccnc2)OC)c1

MAR-TRE-4b834d9a-73
0.343

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.340

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.337

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Cc1nc(C)c(CC(=O)NC(C)Cc2cccnc2)c(=O)[nH]1

MAR-TRE-c8530538-66
0.337

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

MAR-TRE-3e4e6814-6
0.333

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.333

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.333

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Cc1sc2nc(CSCC(=O)Nc3cccnc3)[nH]c(=O)c2c1C

MAR-TRE-f6f5f473-71
0.333

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

MAR-TRE-f6f5f473-95
0.333

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

KEI-TRE-d5e2018a-88
0.330

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

MAR-TRE-74c6519b-56
0.330

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

MAR-TRE-7f7bb9f0-6
0.330

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

DAR-DIA-842b4336-13
0.330

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

MAR-TRE-d0525fbf-92
0.327

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

KEI-TRE-d5e2018a-95
0.327

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COc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-11
0.327

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COc1cccc(CS(=O)(=O)NC(=O)c2cncnc2)c1

MAR-TRE-4f781e27-37
0.327

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

DAR-DIA-23aa0b97-17
0.327

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

MAR-TRE-7f7bb9f0-46
0.327

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

MAR-TRE-67513f76-81
0.325

View
COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)cc1

KEI-TRE-d5e2018a-67
0.324

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Cc1cc(C)n2nc(CC(=O)Nc3cccnc3)nc2n1

MAR-TRE-9c797165-14
0.324

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

MAR-TRE-9c797165-95
0.321

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

KEI-TRE-d5e2018a-84
0.321

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Cc1nn(-c2nc(CC(=O)Nc3cccnc3)cs2)c(C)c1Cl

MAR-TRE-67513f76-69
0.321

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

MAR-TRE-2fd8122f-42
0.321

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

KEI-TRE-d5e2018a-45
0.320

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

KEI-TRE-d5e2018a-14
0.320

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

MAR-TRE-74c6519b-58
0.320

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

MAK-UNK-c749d764-13
0.320

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

MAR-TRE-2fd8122f-93
0.318

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CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-4
0.318

View
Cc1cc(C)n(-c2nc(CC(=O)Nc3cccnc3)cs2)n1

MAR-TRE-67513f76-22
0.318

View
O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.318

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

MAR-TRE-67513f76-13
0.317

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

MAR-TRE-c8530538-63
0.316

View
CCc1nc(C)c(CC(=O)NC(c2cccnc2)c2ccc(C)c(C)c2)c(=O)[nH]1

MAR-TRE-c8530538-18
0.316

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

KEI-TRE-d5e2018a-2
0.315

View
Cn1cc(S(N)(=O)=O)cc1CC(=O)Nc1cccnc1

MAR-TRE-2fd8122f-37
0.314

View
CCn1cc(C)c(C(=O)O)c1CC(=O)Nc1cccnc1

MAR-TRE-9c797165-94
0.314

View
O=C1CCC(N2Cc3cc(CC(=O)Nc4cccnc4)ccc3C2=O)C(=O)N1

MAR-TRE-2fd8122f-3
0.314

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.313

View
CC[N]c1cccc(Cc2cccc([N]CC(=O)Nc3cccnc3)c2)n1

JOH-UNK-14e6adc5-1
0.313

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

MED-UNK-e6e8ef8a-3
0.312

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

MAK-UNK-a7b37c5e-2
0.312

View
COc1ccc(N(C)S(=O)(=O)c2csc(C(=O)Nc3cccnc3)c2)cc1

MAR-TRE-d0525fbf-55
0.312

View
Cc1occc1C(=O)Nc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-26
0.312

View
O=C(Cc1csc(NC(=O)c2cccc(O)c2)n1)Nc1cccnc1

MAR-TRE-2fd8122f-66
0.312

View
O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.312

View
Cc1ncc(CCc2cccc(NC(=O)Nc3cccnc3)c2)[nH]1

BAR-COM-21d20d65-5
0.311

View
O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.311

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

MAR-TRE-7f7bb9f0-49
0.309

View
COc1ccc(CN2CC(C(=O)Nc3cccnc3)CC2=O)cc1

MAR-TRE-2fd8122f-64
0.309

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

MAR-TRE-2fd8122f-49
0.308

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

MAR-TRE-2fd8122f-2
0.308

View
COc1cccc(C2C(C(=O)Nc3cccnc3)CC(=O)N2C2CC2)c1

MAR-TRE-2fd8122f-87
0.307

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

KEI-TRE-d5e2018a-93
0.307

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

KEI-TRE-d5e2018a-75
0.307

View
O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.307

View
CCc1nc(SCc2cccc(C(=O)OC)c2)[nH]c(=O)c1C#N

MAR-TRE-0fda4e82-10
0.306

View
Cc1cc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n[nH]1

CHR-SOS-54d5cf3e-8
0.306

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

MAR-TRE-7f7bb9f0-53
0.306

View
Cc1sc2nc(CSCC(=O)Nc3cccnc3)nc(O)c2c1C

MAR-TRE-f6f5f473-85
0.306

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

MED-UNK-e6e8ef8a-4
0.306

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

DAR-DIA-842b4336-14
0.306

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Discussion:

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