Molecule Details

ANU-FNM-72f8c13c-1 View Submission
O=C(CN1C=C(CC(=O)Nc2cncc3cnccc23)C=CC1)Nc1cccnc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CN1C=C(CC(=O)Nc2cncc3cnccc23)C=CC1)Nc1cccnc1
MW: 400.16
Fraction sp3: 0.14
HBA: 6
HBD: 2
Rotatable Bonds: 6
TPSA: 100.11
cLogP: 2.75
Covalent Warhead: ✗
Covalent Fragment: ✗

O=C(Cc1cccc(Cl)c1)Nc1cncc2cnccc12

MAT-POS-bb423b95-1
0.421

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O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cncc2cnccc12

VLA-UNK-82501c2c-1
0.411

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

MAK-UNK-a7b37c5e-2
0.355

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

MAR-TRE-67513f76-73
0.354

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

MAR-TRE-b77b7921-91
0.354

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

MAR-TRE-2fd8122f-37
0.354

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.344

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

MAR-TRE-9c797165-94
0.340

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O=C(Cc1cncc2cnccc12)Nc1cccc(Cl)c1

BEN-DND-61647d40-15
0.337

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

KEI-TRE-d5e2018a-37
0.333

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

MAR-TRE-2fd8122f-91
0.333

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

MAR-TRE-4b834d9a-45
0.333

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.333

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O=C(Cc1cncc(Cl)c1)Nc1cccnc1

DAR-DIA-23aa0b97-16
0.333

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

MAR-TRE-2fd8122f-43
0.333

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.333

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

KEI-TRE-d5e2018a-6
0.330

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-7f7bb9f0-84
0.330

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O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccnc1

MAR-TRE-2fd8122f-9
0.330

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

MAR-TRE-d0525fbf-64
0.330

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

MAR-TRE-67513f76-13
0.330

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.330

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

MAR-TRE-2fd8122f-78
0.330

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

DUN-NEW-f8ce3686-4
0.327

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O=C(Nc1cncc2cnccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-9
0.327

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

MAR-TRE-2fd8122f-54
0.327

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.326

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

MAR-TRE-67513f76-81
0.325

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

MAR-TRE-4b834d9a-63
0.324

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

MAR-TRE-2fd8122f-30
0.324

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

MAR-TRE-9c797165-14
0.324

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.322

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

MAR-TRE-b77b7921-52
0.321

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CCCCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-14
0.320

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O=C(Cc1ccccc1Cl)Nc1cccnc1

MAK-UNK-a7b37c5e-1
0.319

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CC1(C)CCN(C(=O)Nc2cncc3cnccc23)c2cc(Cl)c(Cl)cc21

JUL-TUD-06b2044f-45
0.319

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

TAM-UNI-c140e31a-12
0.318

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CC1(C(=O)Nc2cncc3cnccc23)CC1c1cc(Cl)cc(Cl)c1

JUL-TUD-06b2044f-51
0.318

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.318

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.318

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NCCc1nc(CC(=O)Nc2cccnc2)cs1

MAR-TRE-2fd8122f-99
0.317

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O=C(Nc1cncc2cnccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-5
0.316

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

TAM-UNI-c140e31a-6
0.315

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

MAR-TRE-7f7bb9f0-76
0.315

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NS(=O)(=O)c1ccc2c(c1)CCCCN2CC(=O)Nc1cccnc1

TAM-UNI-c140e31a-14
0.315

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

BEN-DND-362d364a-10
0.315

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

MAR-TRE-b77b7921-39
0.315

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.315

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

MAR-TRE-9c797165-21
0.314

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NAU-LAT-a5c7d7cb-1
0.314

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6747fa38-1
0.314

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

NIR-THE-d08c3b48-1
0.314

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

MAR-TRE-4b834d9a-31
0.314

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

VLA-UCB-05e51b3f-1
0.314

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CC(=O)N1CCN(CC(=O)Nc2cncc3ccccc23)CC1

BEN-DND-6de5dfa0-11
0.314

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Cc1ccnn1-c1cc(Cl)cc(Cl)c1OCC(=O)Nc1cncc2cnccc12

JUL-TUD-06b2044f-84
0.314

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O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21)Nc1cccnc1

MAR-TRE-3e4e6814-80
0.314

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

DAR-DIA-23aa0b97-17
0.313

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.313

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O=C(Nc1cncc2cnccc12)[C@@H]1CNCc2cc(Cl)c(Cl)cc21

BEN-DND-34fc7f90-7
0.312

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O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccnc1

MAR-TRE-2fd8122f-94
0.312

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O=C(CN1CCCC[C@@H]1CN1CCC(O)CC1)Nc1cccnc1

BEN-DND-362d364a-11
0.312

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NS(=O)(=O)c1ccc2c(c1)CCN(CC(=O)Nc1cccnc1)C2

TAM-UNI-c140e31a-13
0.312

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.312

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

MAR-TRE-4b834d9a-96
0.311

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O=C(Cc1ccncc1Cl)Nc1cncc2ccccc12

RAL-THA-2d450e86-34
0.311

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

CHA-MCP-85291e1d-1
0.311

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

MAR-TRE-7f7bb9f0-49
0.309

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.309

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O=C(Cc1ccsc1)Nc1cccnc1

DAR-DIA-842b4336-10
0.309

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

MAR-TRE-2fd8122f-49
0.308

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

MAR-TRE-f6f5f473-46
0.308

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

KEI-TRE-d5e2018a-45
0.308

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CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cnccc23)C1

PET-UNK-f4e47ebd-10
0.308

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CC(=O)Nc2cccnc2)c1

SAD-SAT-f25ee457-3
0.308

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CC(=O)NCCc1c[nH]c2c(NCC(=O)Nc3cccnc3)cc(F)cc12

TAM-UNI-c140e31a-3
0.308

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

MAR-TRE-74c6519b-58
0.308

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O=C(Nc1cncc2cnccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-9
0.307

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O=C(Cc1cc(Cl)cc(Oc2cccnc2)c1)Nc1cncc2ccccc12

MAT-POS-9ff17035-3
0.307

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NS(=O)(=O)c1ccc2c(c1)CN(CC(=O)Nc1cccnc1)CC2

TAM-UNI-c140e31a-7
0.306

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O=C(Nc1cncc2cnccc12)C1CCN(Cc2c(F)cc(Cl)cc2Cl)C1

JUL-TUD-06b2044f-47
0.306

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.305

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CS(=O)(=O)NCCc1cc(NCC(=O)Nc2cccnc2)c2ccncc2c1Cl

SER-UNI-985a0e14-1
0.305

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O=C(Cc1cccc(Cl)c1)Nc1cncc2ccncc12

MAT-POS-f7918075-5
0.305

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

KEI-TRE-d5e2018a-74
0.305

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

MAR-TRE-9c797165-60
0.305

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

MAR-TRE-b77b7921-80
0.305

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CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3cnccc23)C1

BEN-DND-34fc7f90-4
0.304

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

MAR-TRE-2fd8122f-35
0.304

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O=C(Nc1cncc2cnccc12)C1CCNc2cc(Cl)c(Cl)cc21

ALP-UNI-8d415491-3
0.304

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O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1cccnc1

MAR-TRE-3e4e6814-27
0.304

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O=C(CN1C(=O)NC2(CCc3ccccc32)C1=O)Nc1cccnc1

MAR-TRE-2fd8122f-63
0.304

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.302

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Cc1ccc(CC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-12
0.302

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O=C(Cc1ccc(Cl)s1)Nc1cccnc1

DAR-DIA-842b4336-13
0.302

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.302

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N#Cc1cncc(NC(=O)Cc2cncc3cnccc23)c1

BEN-DND-61647d40-5
0.302

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.302

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O=C(CCN1Cc2ccccc2C1=O)Nc1cccnc1

MAR-TRE-74c6519b-42
0.302

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

KEI-TRE-d5e2018a-77
0.302

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Discussion:

Contributor: Anuj Ghimirey, FNM - Tue, 06 Oct 2020 18:26:40 +0000