Molecule Details

MAR-TRE-2fd8122f-21 View Submission
O=C(Cn1cnnn1)Nc1ccccc1C(=O)Nc1cccnc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Cn1cnnn1)Nc1ccccc1C(=O)Nc1cccnc1
MW: 323.11
Fraction sp3: 0.07
HBA: 7
HBD: 2
Rotatable Bonds: 5
TPSA: 114.69
cLogP: 0.96
Covalent Warhead: ✗
Covalent Fragment: ✗

Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-4
0.442

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CCc1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-98
0.440

View
O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cccnc1

MAR-TRE-f6f5f473-52
0.424

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.405

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CC1(CSc2ccccc2C(=O)Nc2cccnc2)NC(=O)NC1=O

MAR-TRE-2fd8122f-73
0.391

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CNC(=O)c1ccccc1C(=O)c1ccccc1NC(=O)Nc1cccnc1

STE-LAU-aafa5dff-1
0.386

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O=C(Nc1cccnc1)c1cc(Cl)ccc1O

CHR-SOS-7098f804-11
0.375

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.371

View
O=C(Cn1cc(NC(=O)c2cncnc2)cn1)Nc1cccnc1

MAR-TRE-c317dd82-59
0.371

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O=C(Nc1cccnc1)c1cc(Cl)ccc1-c1ccccc1

CHR-SOS-7098f804-14
0.365

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

MAR-TRE-67513f76-81
0.362

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NS(=O)(=O)c1cnn(CC(=O)Nc2cccnc2)c1

MAR-TRE-2fd8122f-78
0.361

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CC(C)[C@H](O)CCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-4
0.360

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

MAK-UNK-a7b37c5e-2
0.358

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.357

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O=C(Nc1cccnc1)c1cc(Cl)cc(-c2ccccc2)c1O

CHR-SOS-7098f804-13
0.356

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O=C(CNC(=O)c1c[nH]c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-68
0.356

View
O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.355

View
O=C(Nc1cccnc1)Nc1ccccc1C(=O)NCCc1c[nH]c2ccc(F)cc12

MAK-UNK-37f1d6fa-1
0.355

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O=C(Nc1cccnc1)Nc1ccccc1CS(=O)(=O)F

JIA-UNI-12b1f9ae-1
0.353

View
O=C(Nc1cccnc1)C1(n2cnnn2)CCCCC1

MAR-TRE-04c86cea-86
0.353

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.352

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O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

BAR-COM-5694a99d-1
0.352

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.351

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O=C(Nc1cccnc1)c1cnc(C2CCOCC2)[nH]c1=O

MAR-TRE-2fd8122f-7
0.348

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.346

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CNC(=O)CS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-58
0.345

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O=C(Nc1cccnc1)c1cc(Cl)ccc1Oc1ccccc1

CHR-SOS-7098f804-16
0.344

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

KEI-TRE-d5e2018a-74
0.344

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Cc1cc(C(=O)Nc2cccnc2)c(C)n1Cc1ccc(S(N)(=O)=O)cc1

MAR-TRE-2fd8122f-5
0.344

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.342

View
N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

ANN-UNI-26382800-3
0.342

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.342

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N#Cc1ccc(NC(=O)Nc2cccnc2)cc1

JOH-UNK-14e6adc5-2
0.342

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

DAR-DIA-23aa0b97-17
0.341

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

MAR-TRE-4b834d9a-31
0.341

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CC(C)(O)COCc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-3
0.341

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N#Cc1ccc(NCc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-1
0.340

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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(Nc1cccnc1)c1cccc(Cl)c1

CHR-SOS-7098f804-12
0.338

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O=C(Nc1cccnc1)Nc1ccccc1CCC1(O)CNC1

BAR-COM-5694a99d-5
0.337

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

KEI-TRE-d5e2018a-67
0.337

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.333

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CC(C)(C)OC(=O)Cc1ccccc1NC(=O)Nc1cccnc1

SAD-SAT-689b7d5a-5
0.333

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

HUB-UNK-9845d277-3
0.333

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.333

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.333

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Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.333

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O=C(CCl)Nc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1

MAK-UNK-1e8f9e3c-4
0.330

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

MAR-TRE-3e4e6814-100
0.330

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CCNc1ncc(C#N)cc1NC(=O)Nc1cccnc1

JOR-UNI-61e7b1d5-1
0.330

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O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cncnc1

MAR-TRE-4f781e27-34
0.330

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

MAR-TRE-2fd8122f-68
0.330

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

MAR-TRE-9c797165-60
0.330

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.330

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.329

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.329

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.329

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.329

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

MAR-TRE-9c797165-21
0.326

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NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2C(=O)Nc2cccnc2)cc1

CHR-SOS-7098f804-15
0.326

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Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2cccnc2)cc1

MAR-TRE-2fd8122f-82
0.326

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

MAR-TRE-b77b7921-91
0.326

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.326

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

ANN-UNI-26382800-5
0.326

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

MAR-TRE-67513f76-73
0.326

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O=C(Nc1cccnc1)N1CCNCC1

JOH-IMS-62aeb97d-4
0.325

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.325

View
O=C(NCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-15
0.325

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O=C(Nc1cccnc1)N(c1ccccc1)c1ccccc1

WIL-UNI-5578df48-2
0.325

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O=C(C[C@@H]1COCCN1)Nc1ccc(C(=O)Nc2cccnc2)c(Cl)c1

MAR-TRE-d0525fbf-77
0.324

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O=C(Nc1cccnc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl

MAR-TRE-2fd8122f-52
0.323

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.323

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

KEI-TRE-d5e2018a-68
0.323

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N#Cc1ccc(Nc2ccccc2NC(=O)Nc2cccnc2)nc1

MAK-UNK-30aad1f1-14
0.323

View
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1

MAR-TRE-2fd8122f-65
0.323

View
O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.322

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CNCCC(C(=O)Nc1cccnc1)c1ccccc1

ADA-UNI-f8e79267-5
0.322

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.322

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

MAR-TRE-7f7bb9f0-90
0.322

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O=C(Nc1cccnc1)Oc1ccccc1

SAN-PRS-52b81272-3
0.321

View
O=C(CCC1CCNCC1)Nc1ccc(C(=O)Nc2cccnc2)c(Cl)c1

MAR-TRE-04c86cea-53
0.320

View
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-84
0.320

View
O=C(Nc1cccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1

KEI-TRE-d5e2018a-71
0.320

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C=CC(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-2
0.319

View
O=C(CC1(C#Cc2ccnnc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-5
0.319

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

MAR-TRE-74c6519b-58
0.319

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

KEI-TRE-d5e2018a-45
0.319

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CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.318

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

CHA-MCP-85291e1d-5
0.318

View
O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.318

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

EMI-TUK-a58865cc-5
0.318

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

MAR-TRE-7f7bb9f0-56
0.318

View
O=C(Nc1cccnc1)N1CC[C@@H](Br)C1

JOH-IMS-62aeb97d-3
0.317

View
O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.317

View
O=C(Nc1cccnc1)c1cc(C(=O)Nc2cccnc2)cc([N+](=O)[O-])c1

KEI-TRE-d5e2018a-90
0.317

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1

MAR-TRE-2fd8122f-15
0.316

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

MAR-TRE-3e4e6814-66
0.316

View
O=C(Nc1cccnc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br

KEI-TRE-d5e2018a-10
0.316

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Discussion:

Contributor: Mark Davies, Treweren Consultants - Wed, 24 Jun 2020 12:50:02 +0000