Molecule Details

CHR-SOS-54d5cf3e-7 View Submission
O=C(CC1(C#Cc2cc[nH]n2)CCCCC1)Nc1cccnc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(CC1(C#Cc2cc[nH]n2)CCCCC1)Nc1cccnc1
MW: 308.385
Fraction sp3: 0.39
HBA: 3
HBD: 2
Rotatable Bonds: 3
TPSA: 70.67
cLogP: 3.1355
Covalent Warhead: ✗
Covalent Fragment: ✗

triple bond

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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NS(=O)(=O)c1ccc(Br)cc1

AAR-POS-d2a4d1df-15

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

CHR-SOS-54d5cf3e-8
0.701

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O=C(CC1(C#Cc2c[nH]cn2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-6
0.688

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O=C(CC1(C#Cc2cccnn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-6
0.684

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O=C(CC1(C#Cc2ccccn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-1
0.684

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O=C(CC1(C#Cc2ccncn2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-7
0.675

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O=C(CC1(C#Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-2
0.662

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Cn1cnc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-b301fc01-4
0.658

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O=C(CC1(C#Cc2ccncc2)CCCCC1)Nc1cccnc1

CHR-SOS-b301fc01-3
0.653

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Nc1nccc(C#CC2(CC(=O)Nc3cccnc3)CCCCC2)n1

CHR-SOS-54d5cf3e-5
0.642

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

CHR-SOS-b301fc01-5
0.636

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O=C(CC1(C#CC2CCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-2
0.585

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O=C(CC1(C#CC2CCCCN2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-4
0.571

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O=C(CC1(C#CC2CCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-1
0.566

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

CHR-SOS-54d5cf3e-3
0.547

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O=C(CC1(C#CC2CCCNC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-10
0.547

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CC1(CC(=O)Nc2cccnc2)CCCCC1

MED-UNK-e6e8ef8a-6
0.480

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O=C(CC1(c2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-2
0.456

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O=C(CC1(Cc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-5
0.451

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

MAR-TRE-7f7bb9f0-46
0.450

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O=C(CC1(Cc2cccnc2)CCCCC1)Nc1cccnc1

CHR-SOS-59746812-6
0.444

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O=C(CC1(Oc2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-1
0.440

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O=C(CC1(c2ccccc2)CCCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-1
0.439

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O=C(CC1(c2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-5
0.430

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O=C(CC1(NC2(C#Cc3ccccn3)CCCC2)CCCCC1)Nc1cccnc1

WAR-XCH-e55cba98-13
0.427

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O=C(CC1(Cc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-1
0.422

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O=C(CC1(CC(=O)Nc2nccs2)CCCCC1)Nc1cccnc1

MAR-TRE-2fd8122f-32
0.420

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O=C(CC1(Oc2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-70e4c98a-3
0.417

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O=C(CC1(c2ccccc2)CCCC1)Nc1cccnc1

CHR-SOS-f7373dd1-4
0.415

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O=C(CC1(Cc2cccnc2)CCCC1)Nc1cccnc1

CHR-SOS-59746812-2
0.415

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O=C(CC1(Cn2cnnn2)CCCCC1)Nc1cccnc1

MAR-TRE-f6f5f473-52
0.414

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Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-f7373dd1-3
0.414

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CS(=O)(=O)NCCC1(CC(=O)Nc2cccnc2)CCCCC1

PET-SGC-d0156db4-2
0.414

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NCC1(CC(=O)NCC(=O)Nc2cccnc2)CCCCC1

MAR-TRE-04c86cea-81
0.412

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

MAR-TRE-b77b7921-91
0.412

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O=C(CC1(Oc2ccccc2)CCC1)Nc1cccnc1

CHR-SOS-70e4c98a-8
0.410

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O=C(CC1(Oc2ccccc2)CC1)Nc1cccnc1

CHR-SOS-70e4c98a-6
0.402

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NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)cc1

CHR-SOS-70e4c98a-2
0.402

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Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCCC2)s1

CHR-SOS-59746812-4
0.400

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O=C(CC1CCCCC1)Nc1cccnc1

FRA-FAC-9ed5a63a-1
0.392

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9
0.392

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O=C(CC1CCCCC1)Nc1cccnc1

AAR-POS-d2a4d1df-13
0.392

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

MAR-TRE-67513f76-81
0.391

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Cc1ncc(C2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-f7373dd1-6
0.391

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-70e4c98a-12
0.385

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CS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CCCC2)cc1

CHR-SOS-70e4c98a-5
0.385

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

MAR-TRE-b77b7921-52
0.385

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O=C(CC1(S(=O)(=O)NCCc2ccccc2)CCCCC1)Nc1cccnc1

MAK-UNK-b2c98f02-6
0.383

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCCC2)c1

CHR-SOS-e960e883-1
0.383

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O=C(CCl)Nc1cccnc1

MAK-UNK-ca11b4f7-1
0.380

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CCC(=O)Nc1cccnc1

JOH-IMS-62aeb97d-5
0.380

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O=C(Nc1cccnc1)C1(n2cnnn2)CCCCC1

MAR-TRE-04c86cea-86
0.376

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Cc1ncc(CC2(CC(=O)Nc3cccnc3)CCCC2)s1

CHR-SOS-59746812-3
0.374

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CCNCC1(C(=O)Nc2cccnc2)CCCCC1

PET-SGC-1fc12be1-1
0.369

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O=C(CCCBr)Nc1cccnc1

ALE-HEI-f28a35b5-14
0.368

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NS(=O)(=O)c1ccc(OC2(CC(=O)Nc3cccnc3)CC2)cc1

CHR-SOS-70e4c98a-11
0.367

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-70e4c98a-4
0.365

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O=C(Nc1cccnc1)NC1(C#Cc2c[nH]cn2)CC1

MAT-POS-02ae579f-2
0.363

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCCC2)c1

CHR-SOS-e960e883-2
0.362

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O=C(Cc1cncnc1)Nc1cccnc1

SAD-SAT-24589cd1-4
0.359

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-70e4c98a-9
0.358

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

MED-UNK-e6e8ef8a-4
0.357

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NS(=O)(=O)c1cccc(C2(CC(=O)Nc3cccnc3)CCC2)c1

CHR-SOS-e960e883-3
0.355

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

MED-UNK-e6e8ef8a-5
0.354

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

MAR-TRE-2fd8122f-68
0.352

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NS(=O)(=O)c1cccc(OC2(CC(=O)Nc3cccnc3)CC2)c1

CHR-SOS-70e4c98a-7
0.351

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O=C(Cc1ccc(F)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-5
0.350

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O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1

AUS-ARG-7cfdce8f-11
0.350

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

ANN-UNI-26382800-5
0.349

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

KEI-TRE-d5e2018a-77
0.348

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

MAR-TRE-b77b7921-53
0.348

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N#CC1(CCc2cccc(NC(=O)Nc3cccnc3)c2)CCC1

BAR-COM-21d20d65-7
0.347

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

MAR-TRE-2fd8122f-63
0.347

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O=C(Cc1ccccc1)Nc1cccnc1

SAN-PRS-52b81272-2
0.346

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Cc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-27
0.345

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Cn1cnc(C#CC2(NC(=O)Nc3cccnc3)CC2)c1

MAT-POS-13203bf4-1
0.344

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O=C(Nc1cccnc1)OC1CCCCCC1

JOH-IMS-62aeb97d-1
0.341

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CCc1cccc(CC(=O)Nc2cccnc2)c1O

MAK-UNK-c749d764-17
0.341

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O=C(Cc1cccc(C2CC2)c1O)Nc1cccnc1

MAK-UNK-c749d764-13
0.341

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

MAR-TRE-2fd8122f-27
0.338

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O=C(Cc1ccc(Cl)cc1)Nc1cccnc1

MAK-UNK-a7b37c5e-4
0.338

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

MED-UNK-e6e8ef8a-1
0.337

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O=C(Cc1cccc(Cl)c1)Nc1cccnc1

EDG-MED-0da5ad92-2
0.337

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Cn1cc(CC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-11
0.337

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N#CC1(CC(=O)Nc2cnccc2CO)CCCCC1

CHA-KIN-ceadbd93-5
0.337

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NC(=O)C1CCCN1CC(=O)Nc1cccnc1

NAU-LAT-64f4b287-10
0.337

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O=C(CNC(=O)[C@H]1CC12CCNCC2)Nc1cccnc1

MAR-TRE-74c6519b-17
0.337

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

MAR-TRE-d0525fbf-64
0.337

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

MAR-TRE-b77b7921-80
0.337

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

MAR-TRE-7f7bb9f0-8
0.337

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

MED-UNK-e6e8ef8a-3
0.333

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O=C(Cc1c[nH]c2ncccc12)Nc1cccnc1

KAL-WAB-eb347ebe-1
0.333

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

MAR-TRE-3e4e6814-62
0.333

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Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-16
0.333

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N#Cc1cnc(CC(=O)Nc2cccnc2)o1

DAR-DIA-842b4336-15
0.333

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O=C(CC1CCC(F)CC1)Nc1cccnc1

FRA-FAC-9ed5a63a-2
0.333

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

MAR-TRE-67513f76-73
0.333

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

MED-UNK-e6e8ef8a-2
0.333

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

MAR-TRE-4b834d9a-63
0.330

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NCC1(C(=O)NCCC(=O)Nc2cccnc2)CCOCC1

MAR-TRE-7f7bb9f0-81
0.330

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

CHA-MCP-85291e1d-2
0.330

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Discussion:

Contributor: Chris de Graaf, Sosei Heptares - Sat, 21 Mar 2020 02:28:39 +0000