Molecule Details

MAR-TRE-04c86cea-40 View Submission
C[C@H]1CCC[C@H](C(=O)Nc2cnn(CC(=O)Nc3cccnc3)c2)C1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
C[C@H]1CCC[C@H](C(=O)Nc2cnn(CC(=O)Nc3cccnc3)c2)C1
MW: 341.19
Fraction sp3: 0.44
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 88.91
cLogP: 2.68
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAR-TRE-c317dd82-59
0.523

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

MAR-TRE-2fd8122f-78
0.452

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N[C@H]1CCC[C@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-b77b7921-97
0.429

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

MAR-TRE-2fd8122f-30
0.402

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

MED-UNK-e6e8ef8a-3
0.400

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.388

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N[C@@H]1CC[C@@H](C(=O)NCC(=O)Nc2cccnc2)C1

MAR-TRE-74c6519b-91
0.385

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.385

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

MAR-TRE-67513f76-73
0.382

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.382

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

MAR-TRE-4b834d9a-31
0.380

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

BEN-DND-362d364a-10
0.376

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

MED-UNK-e6e8ef8a-4
0.375

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

BEN-DND-362d364a-11
0.374

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

MAR-TRE-2fd8122f-49
0.371

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.370

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N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NCC(=O)Nc1cccnc1

MAR-TRE-b77b7921-71
0.368

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

KEI-TRE-d5e2018a-74
0.368

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

MAR-TRE-b77b7921-91
0.366

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

NIM-UNI-02269248-2
0.364

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

MAR-TRE-74c6519b-81
0.361

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.360

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.360

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.360

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O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)Nc1cccnc1

MAR-TRE-04c86cea-31
0.360

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

DUN-NEW-f8ce3686-8
0.359

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O=C(Nc1ccc(CNC(=O)C2CCC2)cc1)Nc1cccnc1

WIL-UNI-5578df48-17
0.358

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

MAR-TRE-4b834d9a-45
0.357

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

MAR-TRE-2fd8122f-91
0.357

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

KEI-TRE-d5e2018a-37
0.357

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.357

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O=C1CC(C(=O)Nc2cccnc2)CC(=O)N1

MAR-TRE-2fd8122f-27
0.357

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

MED-UNK-e6e8ef8a-5
0.356

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

MAR-TRE-67513f76-81
0.355

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

MAR-TRE-d0525fbf-64
0.354

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

MAR-TRE-b77b7921-80
0.354

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

MAR-TRE-9c797165-60
0.354

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-15
0.353

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.352

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

MED-UNK-e6e8ef8a-2
0.352

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O=C(Nc1cccnc1)C1CCN(C(=O)CCl)CC1

LON-WEI-120e5cf5-11
0.352

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O=C(CNC(=O)[C@@H]1CCCCN1)Nc1cccnc1

MAR-TRE-3e4e6814-62
0.351

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

MAR-TRE-4b834d9a-96
0.347

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

MAR-TRE-4b834d9a-63
0.347

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Cn1cc([C@H]2CNC[C@H]2C(=O)NCC(=O)Nc2cccnc2)cn1

MAR-TRE-7f7bb9f0-12
0.347

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.346

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

MAR-TRE-9c797165-52
0.344

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

MAR-TRE-9c797165-38
0.343

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

MAR-TRE-2fd8122f-43
0.343

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

MAR-TRE-b77b7921-52
0.343

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CC(C)n1c(=O)n(CC(=O)Nc2cccnc2)c2cc(S(=O)(=O)N3CCCC3)ccc21

MAR-TRE-d0525fbf-45
0.342

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.341

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Cc1nnc(CC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-5
0.341

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O=C(CC1C[C@@H]2CC[C@@H](C1)N2)NCC(=O)Nc1cccnc1

MAR-TRE-3e4e6814-49
0.340

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O=C(Nc1cccnc1)C1CCCN(S(=O)(=O)c2cccnc2)C1

MAR-TRE-2fd8122f-13
0.340

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O=C(CNC(=O)C1(n2cccn2)CCNCC1)Nc1cccnc1

MAR-TRE-7f7bb9f0-8
0.340

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COCCn1cc(C2OCCC2C(=O)Nc2cccnc2)cn1

MAR-TRE-2fd8122f-12
0.340

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O=C(Cn1cc(CN(C(=O)CCl)C2CCS(=O)(=O)C2)nn1)Nc1cccnc1

NIM-UNI-594fbbb6-1
0.339

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O=C(Cn1cc(CN(C(=O)CCl)C2CCS(=O)(=O)C2)nn1)Nc1cccnc1

NIM-UNI-bb610069-1
0.339

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Cn1cc([C@H]2CNC[C@H]2C(=O)Nc2cccnc2)cn1

MAR-TRE-67513f76-20
0.337

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

MAR-TRE-3e4e6814-67
0.337

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

MAR-TRE-2fd8122f-54
0.337

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

MAR-TRE-67513f76-92
0.337

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

MAR-TRE-9c797165-21
0.337

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Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)cc1

MAR-TRE-f6f5f473-23
0.337

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

MAR-TRE-7f7bb9f0-76
0.337

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CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccnc3)C2)c1

MAR-TRE-d0525fbf-54
0.336

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CNC(=O)Cn1cc(NC(=O)c2cncnc2)cn1

MAR-TRE-e82e6c98-80
0.333

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O=C(Nc1cccnc1)NC1CCCCC1

ALE-HEI-f28a35b5-8
0.333

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

MAR-TRE-2fd8122f-62
0.333

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1

MAR-TRE-04c86cea-46
0.333

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O=C(CNC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1)Nc1cccnc1

MAR-TRE-04c86cea-95
0.333

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

MAR-TRE-9c797165-57
0.333

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

KEI-TRE-d5e2018a-67
0.333

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C[C@H]1Cc2cc(S(=O)(=O)CCC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

MAR-TRE-b77b7921-66
0.330

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

MAR-TRE-7f7bb9f0-97
0.330

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

KEI-TRE-d5e2018a-45
0.330

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.330

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O=C(Nc1cccnc1)C1CCN(S(=O)(=O)c2cccnc2)CC1

MAR-TRE-d0525fbf-90
0.330

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C[C@H]1Cc2cc(S(=O)(=O)N(C)CC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

MAR-TRE-b77b7921-40
0.327

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1

MAR-TRE-04c86cea-17
0.327

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

MAR-TRE-2fd8122f-68
0.327

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

MAR-TRE-9c797165-48
0.327

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

MAR-TRE-3e4e6814-59
0.327

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

MAR-TRE-67513f76-13
0.326

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C[C@H](C(=O)Nc1cccnc1)C1CCCCC1

MED-UNK-e6e8ef8a-1
0.326

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C[C@H]1Cc2cc(S(=O)(=O)NCCC(=O)Nc3cccnc3)ccc2N1C(=O)C1CC1

MAR-TRE-b77b7921-83
0.325

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

TAM-UNI-c140e31a-14
0.324

View
O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1cccnc1

MAR-TRE-3e4e6814-27
0.324

View
O=C(Nc1cccnc1)NC1CCN(Cc2ccsc2)CC1

MAK-UNK-009ebe36-10
0.324

View
O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1

MAR-TRE-04c86cea-35
0.324

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Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2cccnc2)CC1

MAR-TRE-2fd8122f-19
0.324

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COc1ccc2c(ccn2CC(=O)Nc2cccnc2)c1

MAR-TRE-67513f76-55
0.323

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

KEI-TRE-d5e2018a-77
0.323

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

MAR-TRE-b77b7921-53
0.323

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

MAR-TRE-74c6519b-54
0.323

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.323

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O=C(Nc1cccnc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1

MAR-TRE-04c86cea-49
0.320

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

TAM-UNI-c140e31a-13
0.320

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O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.320

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Discussion:

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