Molecule Details

KEI-TRE-d5e2018a-74 View Submission
CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(=O)c1cn(CC(=O)Nc2cccnc2)c2ccccc12
MW: 293.12
Fraction sp3: 0.12
HBA: 4
HBD: 1
Rotatable Bonds: 4
TPSA: 63.99
cLogP: 2.88
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
Mcule: MCULE-8546248028
MolPort: MolPort-008-321-059

Ketone

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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

KEI-TRE-d5e2018a-68
0.690

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CC(=O)NCCc1cn(CC(=O)Nc2cccnc2)c2ccccc12

DUN-NEW-f8ce3686-8
0.600

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CC(=O)NCCn1cc(CC(=O)Nc2cccnc2)c2ccccc21

DUN-NEW-f8ce3686-9
0.477

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

MAR-TRE-2fd8122f-68
0.457

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

MAR-TRE-4b834d9a-31
0.456

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.451

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

MAR-TRE-9c797165-21
0.434

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.431

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

MAR-TRE-4b834d9a-96
0.429

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

MAR-TRE-2fd8122f-78
0.429

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

MAR-TRE-67513f76-81
0.422

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

MAR-TRE-9c797165-60
0.422

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.413

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.409

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.408

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O=C(Cc1nnc(O)c2ccccc12)Nc1cccnc1

MAR-TRE-74c6519b-55
0.407

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.407

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

MAR-TRE-67513f76-73
0.405

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

MAR-TRE-c317dd82-59
0.400

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CS(=O)(=O)NCCc1cccc2ccn(CC(=O)Nc3cccnc3)c12

DUN-NEW-f8ce3686-4
0.394

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.392

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

MAR-TRE-7f7bb9f0-50
0.391

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

MAR-TRE-2fd8122f-43
0.391

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

MAR-TRE-2fd8122f-49
0.391

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

MAR-TRE-3e4e6814-65
0.391

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

MAR-TRE-3e4e6814-100
0.386

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

MAR-TRE-3e4e6814-66
0.386

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O=C(CN1C(=O)CCc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-54
0.384

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.384

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

MAR-TRE-3e4e6814-50
0.383

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.378

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.378

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Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3cccnc3)n2)n1

KEI-TRE-d5e2018a-26
0.378

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

KEI-TRE-d5e2018a-67
0.378

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.377

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

KEI-TRE-d5e2018a-45
0.376

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.375

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-4b834d9a-45
0.375

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

KEI-TRE-d5e2018a-37
0.375

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NC(CC(=O)Nc1cccnc1)c1cnn(-c2ccccc2)c1

MAR-TRE-2fd8122f-47
0.375

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.375

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O=C(CN1C(=O)COc2ccccc21)Nc1cccnc1

MAR-TRE-2fd8122f-91
0.375

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.373

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.373

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CC(=O)C(=O)Nc1cccnc1

MAK-UNK-ca11b4f7-3
0.373

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Cc1cnn(-c2ccncc2NC(=O)Cn2cc(C)c3ccccc32)c1

BAR-COM-0f94fc3d-20
0.372

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C[C@H](c1cccnc1)N1CCN(CC(=O)Nc2cccnc2)CC1

MAR-TRE-d0525fbf-64
0.372

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

MAK-UNK-a7b37c5e-2
0.372

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O=C(CSCc1nc(O)c2ccccc2n1)Nc1cccnc1

MAR-TRE-04c86cea-71
0.371

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.370

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

ANN-UNI-26382800-5
0.370

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

MAR-TRE-9c797165-94
0.369

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

MAR-TRE-b77b7921-91
0.369

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CNC(=O)COc1ccccc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-44
0.369

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C[C@H]1CCC[C@H](C(=O)Nc2cnn(CC(=O)Nc3cccnc3)c2)C1

MAR-TRE-04c86cea-40
0.368

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.368

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

MAR-TRE-74c6519b-68
0.368

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CC(=O)N(Cc1cn(CC(=O)Nc2cccnc2)nn1)C1CCS(=O)(=O)C1

NIM-UNI-02269248-2
0.367

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

MAR-TRE-7f7bb9f0-49
0.367

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.366

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

CHA-MCP-85291e1d-1
0.365

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.364

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.364

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CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1

MAR-TRE-4b834d9a-16
0.364

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.364

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CC(=O)c1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1

KEI-TRE-d5e2018a-7
0.364

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CCOC(=O)C1CCCN(CC(=O)Nc2cccnc2)C1

MAR-TRE-2fd8122f-30
0.363

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O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1

MAR-TRE-4b834d9a-63
0.363

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

MAR-TRE-74c6519b-58
0.360

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CC(=O)NCCc1cn(CC(=O)Nc2c[nH]c3ncccc23)c2ccccc12

DUN-NEW-f8ce3686-6
0.360

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

MAR-TRE-f6f5f473-46
0.360

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CN1C(=O)N(CC(=O)Nc2cccnc2)C(=O)C12CCCCC2

MAR-TRE-b77b7921-52
0.360

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.359

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.359

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.359

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.359

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.357

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

MAR-TRE-67513f76-13
0.357

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Cc1cn(CC(=O)Nc2cncc(Cl)c2Cl)c2ccccc12

BAR-COM-0f94fc3d-14
0.356

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NS(=O)(=O)c1ccc2c(c1)CCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-12
0.355

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

MAR-TRE-4b834d9a-82
0.355

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

MAR-TRE-9c797165-87
0.355

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

MAR-TRE-fd17a9b8-39
0.355

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

MED-UNK-e6e8ef8a-2
0.354

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

MED-UNK-e6e8ef8a-3
0.354

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.354

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.354

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

DAR-DIA-23aa0b97-17
0.354

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

MAR-TRE-74c6519b-47
0.354

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

MAR-TRE-2fd8122f-37
0.353

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

MAR-TRE-67513f76-92
0.352

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

MAR-TRE-3e4e6814-28
0.352

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CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O

LON-WEI-5e7d1b3e-22
0.352

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CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O

LON-WEI-4d77710c-22
0.352

View
CS(=O)(=O)NCC[C@H]1CCCCN1CC(=O)Nc1cccnc1

BEN-DND-362d364a-10
0.351

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CC(=O)Nc1nc2c(s1)CN(CC(=O)Nc1cccnc1)CC2

MAR-TRE-7f7bb9f0-76
0.351

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NS(=O)(=O)c1ccc2c(c1)N(CC(=O)Nc1cccnc1)CCC2

TAM-UNI-c140e31a-6
0.351

View
Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.350

View
O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)Nc1cccnc1

KEI-TRE-d5e2018a-60
0.350

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

CHA-MCP-85291e1d-2
0.349

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Discussion:

Contributor: Keith Davies, Treweren Consultants - Mon, 18 May 2020 17:42:32 +0000