Molecule Details

TRY-UNI-1fd04853-2 View Submission
CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CCNc1ncc(C#N)cc1NC(=O)Nc1cnccc1C
MW: 296.334
Fraction sp3: 0.2
HBA: 5
HBD: 3
Rotatable Bonds: 4
TPSA: 102.73
cLogP: 2.7325
Covalent Warhead: ✔️
Covalent Fragment: ✔️

CC(=O)NCCc1c[nH]c2ccc(F)cc12

AAR-POS-d2a4d1df-2

View
COC(=O)c1ccc(S(N)(=O)=O)cc1

MAT-POS-7dfc56d9-1

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O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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OC1CCN(Cc2ccsc2)CC1

AAR-POS-d2a4d1df-7

View
CC(NC(=O)CCl)c1cccc(Cl)c1

AAR-POS-0daf6b7e-10

View
CCNc1ccc(C#N)cn1

AAR-POS-d2a4d1df-5

View
CN1CCCc2ccc(S(N)(=O)=O)cc21

AAR-POS-d2a4d1df-4

View

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

JOR-UNI-61e7b1d5-1
0.639

View
CCNc1ncc(C#N)cc1C(=O)Nc1cnccc1C

SAD-SAT-cefd50cc-10
0.608

View
CCNc1ncc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-1
0.606

View
CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

PET-SGC-175e168c-1
0.579

View
CCNc1ncc(C#N)cc1CC(=O)Nc1cnccc1C

TRY-UNI-1fd04853-1
0.579

View
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1

CHR-SOS-363cfb78-2
0.556

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Cc1ccncc1NC(=O)Nc1cc(C#N)cnc1CCNS(C)(=O)=O

TRY-UNI-1fd04853-3
0.530

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Cc1ccncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-24
0.527

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Cc1ccncc1NC(=O)Cc1cncc(C#N)c1

TRY-UNI-2eddb1ff-1
0.462

View
Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.456

View
Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.451

View
Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.451

View
C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c[nH]c2ncccc12

SID-ELM-433ea7f3-3
0.434

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-12
0.434

View
Cc1ccncc1NC(=O)Nc1cccc(Cl)c1

JAG-UCB-cedd89ab-8
0.434

View
Cc1ccncc1NC(=O)Nc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-9
0.434

View
Cc1nnc(NC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-2
0.432

View
Cc1ccncc1NC(=O)Nc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-7
0.427

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Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1

TRY-UNI-714a760b-22
0.427

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C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cncc(N)c1

SID-ELM-433ea7f3-1
0.424

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Cc1ccncc1NC(=O)Nc1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-69
0.422

View
Cc1ccncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-20
0.420

View
Cc1ccncc1NC(=O)NCCBr

ALE-HEI-f28a35b5-13
0.417

View
Cc1ccncc1NC(=O)NCCCC(N)N

ALE-HEI-f28a35b5-11
0.416

View
Cc1ccncc1NC(=O)Nc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-5
0.415

View
C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1c(F)[nH]c2ncccc12

SID-ELM-433ea7f3-4
0.412

View
Cc1ccncc1NC(=O)Nc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-8
0.410

View
Cc1ccncc1NC(=O)Nc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-6
0.410

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccccc1

CHR-SOS-363cfb78-7
0.407

View
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1-c1ccccn1

THO-SYG-cc9e9a11-4
0.407

View
CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8
0.406

View
CC(=O)Nc1cnccc1C

AAR-POS-d2a4d1df-3
0.406

View
Cc1ccncc1NC(=O)Nc1cnn(C2(C)CC2)c1

DAR-DIA-0cde14eb-65
0.402

View
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1Cc1ccccn1

THO-SYG-cc9e9a11-3
0.402

View
C=CC(=O)N[C@@H](C(=O)Nc1cc(C#N)cnc1NCC)c1cc(N)cnc1F

SID-ELM-433ea7f3-2
0.402

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Cc1ccncc1NC(=O)Nc1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-67
0.398

View
Cc1ccncc1NC(=O)CC1(C#N)CCC1

MAT-POS-590ac91e-15
0.397

View
Cc1ccncc1NC(=O)CN(C)c1cccc(C#N)c1

GAB-REV-70cc3ca5-19
0.395

View
Cc1ccncc1NC(=O)NC1CCCCC1

ALE-HEI-f28a35b5-7
0.395

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Cc1ccncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-11
0.395

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Cc1ccncc1NC(=O)Nc1ccccc1CCNS(C)(=O)=O

SIM-DEM-f31d0e65-1
0.393

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CC1

CHR-SOS-6c45c019-12
0.393

View
Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1ccc(S(N)(=O)=O)cc1

CHR-SOS-363cfb78-8
0.391

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.391

View
Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCC1

CHR-SOS-6c45c019-6
0.391

View
Cc1ccncc1NC(=O)C(C#N)CC1CC1

MAT-POS-590ac91e-14
0.388

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Cc1ccncc1NC(=O)Nc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-68
0.386

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Cc1ccncc1NC(=O)Nc1cncc(C#N)c1Oc1cccc(S(N)(=O)=O)c1

CHR-SOS-363cfb78-6
0.385

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Cc1ccncc1NC(=O)[C@H]1C[C@](O)(C#N)C1

MAT-POS-590ac91e-26
0.385

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCC1

CHR-SOS-6c45c019-9
0.384

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Cc1ccncc1NC(=O)Nc1cnn(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-66
0.381

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CCNc1ncc(C#N)cc1NCc1ccc2c(c1)C(=O)NC2

GAB-REV-df64cf17-20
0.380

View
CCNc1ncc(C#N)cc1NC1CCN(C(=O)CCl)CC1

NIR-THE-0d6461ce-7
0.379

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Cc1ccncc1NC(=O)CC(C)C(C)C

MAT-POS-590ac91e-11
0.378

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CCNc1ncc(C#N)cc1Nc1ccc2c(c1)C(=O)NC2

MAK-UNK-516d8086-18
0.378

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C=CC(=O)Nc1cnccc1C

MAK-UNK-6ca90168-27
0.377

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.377

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CO[C@H](C)C(=O)Nc1cnccc1C

ERI-UCB-5b47150d-1
0.375

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CO[C@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-1
0.375

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CO[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-2
0.375

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Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-24
0.371

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Cc1ccncc1NC(=O)Nc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-8
0.371

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Cc1ccncc1NC(=O)C1(C#N)CCOC1

MAT-POS-590ac91e-27
0.370

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Cc1ccncc1NC(=O)C(CO)c1ccccc1

BEN-DND-93268d01-3
0.367

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Cc1cc(CC(=O)Nc2cnccc2C)[nH]n1

EDJ-MED-c9f55a56-1
0.367

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Cc1ccncc1NC(=O)NC1(C#Cc2cncnc2)CCCCC1

CHR-SOS-6c45c019-3
0.367

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CC(C(=O)Nc1cnccc1C)=C1CC1

ERI-UCB-5b47150d-4
0.365

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Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

TRY-UNI-2eddb1ff-6
0.365

View
Cc1ccncc1NC(=O)Cc1cc(C#N)cc(OC2CC(=O)N2)c1

RAL-THA-901e9a10-3
0.365

View
Cc1ccncc1NC(=O)CCCCC(=N)N

PET-SGC-6e7c5dc0-1
0.364

View
Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.362

View
Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.362

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.362

View
Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.362

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Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CN1CCC(O)CC1

TRY-UNI-9f475305-1
0.361

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CC(=O)N[C@@H](C)C(=O)Nc1cnccc1C

MAT-POS-590ac91e-13
0.360

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.360

View
Cc1ccncc1NC(=O)Cc1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-74
0.360

View
Cc1ccncc1NC(=O)c1ccccc1NC(=O)Nc1cccnc1

MAK-UNK-129dcd6f-4
0.360

View
Cc1ccncc1NC(=O)C(C)CC1CC1

MAT-POS-590ac91e-5
0.359

View
Cc1ccncc1NC(=O)[C@@H]1C[C@H]1CF

ERI-UCB-5b47150d-6
0.359

View
Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.358

View
Cc1ccncc1NC(=O)C(C)Cc1ccccc1

BEN-DND-93268d01-14
0.358

View
CC(=O)N1CCC(NC(=O)Nc2cnccc2C)CC1

NAU-LAT-3f5f3993-2
0.358

View
Cc1ccncc1NC(=O)Nc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-22
0.358

View
Cc1ccncc1NC(=O)C(CO)c1cccc(Cl)c1

EDG-MED-0da5ad92-5
0.357

View
Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CC1

CHR-SOS-6c45c019-11
0.356

View
CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.356

View
Cc1ccncc1NC(=O)NC1(C#Cc2cccnc2)CCCC1

CHR-SOS-6c45c019-5
0.356

View
Cc1ccncc1NC(=O)[C@H](C)OC(F)F

MAT-POS-590ac91e-16
0.355

View
Cc1ccncc1NC(=O)[C@@H](C)OC(F)F

MAT-POS-5d20d11c-1
0.355

View
CC(=O)Nc1ccc(NCC(=O)Nc2cnccc2C)cc1

GAB-REV-70cc3ca5-21
0.354

View
Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.354

View
Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.354

View
CCNc1ccc(C#N)cc1NC(=O)Nc1ccccc1

PET-SGC-0f1d26ed-2
0.354

View
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1

PET-SGC-276eba5a-1
0.354

View
Cc1ccncc1NC(=O)CN1CCN(C)CC1=O

BEN-DND-22e6b372-2
0.353

View
Cc1ccncc1NC(=O)c1cccc(NC(=O)Nc2cccnc2)c1

MAK-UNK-129dcd6f-9
0.352

View
Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.352

View
CCCC(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

JAN-GHE-83b26c96-8
0.352

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Discussion:

Contributor: Tryfon Zarganis - Tzitzikas, University of Oxford, TDI MedChem - Tue, 17 Mar 2020 18:53:15 +0000