Molecule Details

CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CC(C)Cn1cc(NC(=O)Nc2cccnc2)c2ccccc2c1=O
MW: 336.16
Fraction sp3: 0.21
HBA: 4
HBD: 2
Rotatable Bonds: 4
TPSA: 76.02
cLogP: 3.7
Covalent Warhead:
Covalent Fragment:
Source
Mcule: MCULE-9551680907
MolPort: MolPort-007-773-067

Filter82_pyridinium

Cc1cccnc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-21
0.605

View
Cc1cc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)no1

LON-WEI-4d77710c-9
0.588

View
COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-56
0.560

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Cc1ccc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c(Br)c1

LON-WEI-4d77710c-4
0.554

View
CC(C)Cn1cc(NC(=O)Nc2ccc(N3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-8
0.551

View
CC(C)Cn1cc(NC(=O)Nc2ccc(CN3CCC(C)CC3)cc2)c2ccccc2c1=O

MAT-POS-2492181e-9
0.538

View
CC(C)Cn1cc(NC(=O)NC2CCCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-27
0.537

View
CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

LON-WEI-4d77710c-17
0.535

View
CC(C)Cn1cc(NC(=O)NCCc2ccc(Cl)cc2)c2ccccc2c1=O

MAT-POS-2492181e-4
0.535

View
CC(C)Cn1cc(NC(=O)NC2=NN(c3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-af71705c-2
0.534

View
CC(C)Cn1cc(NC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O

LON-WEI-4d77710c-30
0.534

View
COc1cc(Cl)c(C)cc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-43
0.529

View
CCCN(CCC)CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

MAT-POS-2492181e-12
0.524

View
CC(C)Cn1cc(NC(=O)NCc2ccco2)c2ccccc2c1=O

LON-WEI-4d77710c-44
0.518

View
Cc1noc(C)c1CCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-51
0.511

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CC(C)Cn1cc(NC(=O)NCC2CCCO2)c2ccccc2c1=O

LON-WEI-4d77710c-13
0.500

View
CCOC(=O)Cc1csc(NC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)n1

LON-WEI-4d77710c-29
0.495

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

LON-WEI-4d77710c-16
0.494

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CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-2492181e-11
0.494

View
CC(C)Cn1cc(NC(=O)NCCN2CCOCC2)c2ccccc2c1=O

MAT-POS-b5746674-109
0.494

View
CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O

LON-WEI-4d77710c-15
0.489

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CC(C)Cn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc2c1=O

MAT-POS-b5746674-100
0.489

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CC(C)Cn1cc(NC(=O)NCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-7
0.489

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COc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1

LON-WEI-4d77710c-58
0.485

View
CC(C)Cn1cc(NC(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O

LON-WEI-4d77710c-20
0.479

View
CC(C)Cn1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-105
0.479

View
CC(C)Cn1cc(NC(=O)NCCC2=CCCCC2)c2ccccc2c1=O

LON-WEI-4d77710c-40
0.478

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CC(C)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2c1=O

LON-WEI-4d77710c-55
0.474

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COc1ccc(OC)c(CNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-28
0.473

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CC(C)Cn1cc(NC(=O)N2CCC3(CC2)OCCO3)c2ccccc2c1=O

MAT-POS-b5746674-104
0.472

View
CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-60
0.468

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CC(C)Cn1cc(NC(=O)NCCCN2CCC(C)CC2)c2ccccc2c1=O

MAT-POS-2492181e-6
0.468

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CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

LON-WEI-4d77710c-54
0.467

View
CC(C)Cn1cc(NC(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-107
0.467

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CC(C)Cn1cc(NC(=O)NC2CCCc3ccccc32)c2ccccc2c1=O

LON-WEI-4d77710c-42
0.463

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CC(C)Cn1cc(NC(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-99
0.462

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CC(C)Cn1cc(NC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2c1=O

MAT-POS-b5746674-110
0.462

View
CCCCN(CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1

MAT-POS-b5746674-102
0.458

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CCCCN(CCCNC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1ccccc1

LON-WEI-4d77710c-38
0.458

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COc1ccc(OC)c(CCNC(=O)Nc2cn(CC(C)C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-48
0.458

View
CC(C)Cn1cc(NC(=O)NCCCN2CCCCC2C)c2ccccc2c1=O

MAT-POS-2492181e-10
0.458

View
COCCCN(C(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)C(C)c1ccncc1

MAT-POS-b5746674-106
0.449

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Cc1ccc(CN2CCC(CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1

LON-WEI-4d77710c-35
0.446

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Cc1ccc(CN2CCC(CNC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)C2)cc1

MAT-POS-b5746674-108
0.446

View
CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

LON-WEI-4d77710c-34
0.436

View
CC(C)Cn1cc(NC(=O)N2CCC(c3ccccc3)C2)c2ccccc2c1=O

MAT-POS-b5746674-101
0.436

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CC(C)Cn1cc(NC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2c1=O

MAT-POS-b5746674-103
0.436

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O=C(Nc1cccnc1)Nc1ccsc1Cl

MAK-UNK-d1e89583-2
0.429

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CC(C)c1ccc(C(N)=O)cc1NC(=O)Nc1cccnc1

IAN-BAS-df1706d7-1
0.417

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CC(C)Cn1cc(NC(=O)N2CCCN(Cc3ccccc3F)C2)c2ccccc2c1=O

LON-WEI-4d77710c-53
0.416

View
O=C(Nc1cccnc1)Nc1ccncc1Cl

MAK-UNK-d1e89583-4
0.416

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

BAR-COM-5694a99d-4
0.414

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Cn1cc(NC(=O)Nc2cccnc2)cn1

DAR-DIA-842b4336-2
0.408

View
O=C(Nc1cccnc1)Nc1ccccc1CCC1(O)CNC1

BAR-COM-5694a99d-5
0.404

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11
0.403

View
O=C(Nc1cccnc1)Nc1ccc(Cl)s1

DAR-DIA-842b4336-4
0.403

View
O=C(Nc1cccnc1)Nc1c[nH]c2ncccc12

TAM-UNI-c140e31a-19
0.398

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COc1c(NC(=O)Nc2cccnc2)cc(C(C)(C)C)cc1C(C)(C)C

SAD-SAT-689b7d5a-8
0.395

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

BAR-COM-5694a99d-3
0.393

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

JIA-UNI-12b1f9ae-1
0.393

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CC(C)C(CNC(=O)Nc1cccnc1)Nc1ccccc1

SAD-SAT-689b7d5a-4
0.393

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O=C(NC/C=C/Cl)Nc1cccnc1

MAK-UNK-d1e89583-1
0.390

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

SAD-SAT-689b7d5a-5
0.386

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Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-4
0.385

View
Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.385

View
CC(=O)Nc1cnccc1-c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-5
0.382

View
CC(=O)NCCOc1ccccc1NC(=O)Nc1cccnc1

BAR-COM-5694a99d-2
0.378

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O=C(Nc1cccnc1)Nc1cccc(CCC(O)CCO)c1

WIL-UNI-5578df48-24
0.378

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O=C(Nc1cccnc1)Nc1cc(Cl)cc(Cl)c1

WAR-XCH-eb7b662f-3
0.377

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O=C(Nc1cccnc1)Nc1ccccc1CCN1CC(O)C1

BAR-COM-5694a99d-1
0.374

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O=C(Nc1cccnc1)Nc1cccc2c1C2

SAD-SAT-cefd50cc-1
0.373

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CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1

LON-WEI-4d77710c-37
0.372

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CCC(C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

KEI-TRE-d5e2018a-23
0.372

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CC[C@@H](C(=O)Nc1cccnc1)n1c(=O)[nH]c2ccccc2c1=O

MAR-TRE-4b834d9a-27
0.372

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O=C(Nc1cccnc1)Nc1cncc(Cl)c1

DAR-DIA-23aa0b97-15
0.372

View
CC(=O)c1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1

LON-WEI-4d77710c-6
0.371

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

HUB-UNK-9845d277-3
0.371

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Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.370

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O=C(CCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-3e4e6814-61
0.370

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O=C(Nc1cccnc1)Nc1cccc(Cl)c1

DAR-DIA-23aa0b97-14
0.367

View
Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-6
0.367

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JAN-GHE-83b26c96-19
0.367

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

JOR-UNI-2fc98d0b-7
0.367

View
O=C(Nc1cccnc1)Nc1cccc(Cl)c1

WAR-XCH-eb7b662f-7
0.367

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

JOR-UNI-61e7b1d5-1
0.367

View
Cc1cc(Cl)cc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-5
0.366

View
N#Cc1cncc(NC(=O)Nc2cccnc2)c1Oc1ccccc1

CHR-SOS-363cfb78-3
0.366

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Cc1c(NC(=O)Nc2cccnc2)ccc2ccc(S(N)(=O)=O)cc12

SAD-SAT-f25ee457-7
0.366

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

MAR-TRE-9c797165-87
0.365

View
O=C(Nc1cccnc1)Nc1ccsc1

DAR-DIA-842b4336-1
0.364

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

STE-LAU-aafa5dff-1
0.363

View
NC(=O)[C@@H](F)CCc1cccc(NC(=O)Nc2cccnc2)c1

BAR-COM-21d20d65-9
0.363

View
O=C(Nc1cccnc1)Nc1csc(Cl)c1

MAK-UNK-d1e89583-7
0.362

View
O=C(NCCc1ccccc1Cl)Nc1cccnc1

MAK-UNK-d1e89583-8
0.360

View
O=C(Nc1cccnc1)Nc1cccc(Cc2ccccc2O)c1

WIL-UNI-5578df48-26
0.360

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

MAK-UNK-30aad1f1-14
0.359

View
Cc1nnc(NC(=O)Nc2cccnc2)s1

ALE-HEI-f28a35b5-4
0.358

View
O=C(CCCn1cnc2ccccc2c1=O)Nc1cccnc1

MAR-TRE-4b834d9a-97
0.358

View
CS(=O)(=O)NCCc1ccc(Cl)cc1NC(=O)Nc1cccnc1

WAR-XCH-6eb0722e-4
0.358

View
CN1CCN(C(=O)Cc2cccc(NC(=O)Nc3cccnc3)c2)CC1

SAD-SAT-135344c3-7
0.358

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Discussion: