Molecule Details

PET-SGC-276eba5a-1 View Submission
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
Cc1ccncc1NC(=O)Cc1cc(C#N)ccc1CNC(=O)N1CCOCC1
MW: 393.447
Fraction sp3: 0.33
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 107.35
cLogP: 1.9847
Covalent Warhead: ✔️
Covalent Fragment: ✗

N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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

SAD-SAT-f25ee457-3
0.685

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

TRY-UNI-9f475305-1
0.609

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CC(=O)NCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

WIL-LEE-1f71e281-1
0.576

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Cc1nnc(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)s1

SAD-SAT-f25ee457-9
0.565

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCOCC1

SCO-VAN-260d9628-4
0.549

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CC(=O)N1CCN(Cc2cc(C#N)ccc2CNC(=O)N2CCOCC2)CC1

JAN-GHE-fd8d85a5-12
0.533

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

THO-SYG-cc9e9a11-3
0.526

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCC(O)CC2)c1

SAD-SAT-f25ee457-4
0.521

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-16
0.510

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

TAM-UNI-d1c3dd9f-1
0.510

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C=CC(=O)N1CCOC(c2cc(C#N)ccc2CC(=O)Nc2cnccc2C)C1

TRY-UNI-9f475305-9
0.481

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

THO-SYG-cc9e9a11-4
0.469

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

TRY-UNI-1fd04853-1
0.462

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

PET-SGC-175e168c-1
0.462

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(CN2CC3CC2CN3C(=O)CCl)c1

MAK-UNK-ec98eaf6-25
0.462

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

TRY-UNI-714a760b-20
0.456

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Cc1ccncc1NC(=O)Cc1cccc(CN2CCOCC2)c1

SAD-SAT-7d5528d9-1
0.448

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

TRY-UNI-2eddb1ff-1
0.444

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Cc1ccncc1NC(=O)CN1CCOCC1

BEN-DND-93268d01-10
0.442

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N#Cc1ccc(CNC(=O)N2CCOCC2)nc1

PET-SGC-cb83a00c-1
0.432

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N#Cc1ccc(CNC(=O)N2CCOCC2)cc1

AAR-POS-d2a4d1df-21
0.419

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

RAL-THA-901e9a10-3
0.413

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

TRY-UNI-2eddb1ff-6
0.413

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(C2COC2)c1

WIL-MOD-03b86a88-2
0.408

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Cc1ccncc1NC(=O)Cc1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-14
0.408

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Cc1ccncc1NC(=O)Cc1ccc(N2CCCOCC2)cn1

PET-SGC-6016d8e6-1
0.408

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CS(=O)(=O)NCCc1cc(C#N)ccc1CNC(=O)N1CCCCC1

PET-SGC-0ecb2cfe-1
0.404

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Cc1ccncc1NC(=O)CC#N

ASH-SAT-43770c7d-9
0.402

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Cc1ccncc1NC(=O)Cc1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-2
0.396

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CS(=O)(=O)NCCc1cc(C#N)ccc1NC(=O)N1CCOCC1

ANT-DIA-b7f58f21-9
0.394

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-25
0.390

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Cc1ccncc1NC(=O)Cc1ccccc1N

JOH-UNI-abfda500-6
0.389

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

EDG-MED-0da5ad92-8
0.389

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Cc1ccncc1NC(=O)Cc1cncc(Cl)c1

TRY-UNI-2eddb1ff-2
0.389

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Cc1ccncc1NC(=O)Cc1ccccc1N

ANN-UNI-98d2bf15-1
0.389

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Cc1ccncc1NC(=O)CCCBr

ALE-HEI-f28a35b5-12
0.388

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

GAB-REV-70cc3ca5-19
0.388

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Cc1ccncc1NC(=O)Cc1ccccc1CN1CCC(O)CC1

SAM-UNK-2684b532-9
0.386

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CC(=O)NCc1cc2c(cc1CCCC(=O)Nc1cnccc1C)OCO2

NAT-WAB-78d8bb1c-1
0.385

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Cc1ccncc1NC(=O)Cc1cccc(O)c1

ALP-POS-95b75b4d-2
0.385

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COC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-8
0.384

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

DAR-DIA-0cde14eb-74
0.384

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2CC3(COC3)N2)c1

DAR-DIA-23e5a6a0-26
0.383

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N#Cc1ccc(CNC(=O)N2CCOCC2)c(C(c2ccc(Br)s2)N2CCN(C(=O)CCl)CC2)c1

PAU-WEI-f734c343-2
0.383

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-93268d01-9
0.382

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Cc1ccncc1NC(=O)CN1CCN(C)CC1

BEN-DND-09b88bf4-5
0.382

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Cc1nnc(CC(=O)Nc2cnccc2C)s1

ALE-HEI-f28a35b5-3
0.382

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O=C(Cc1ccccc1)Nc1cnccc1CCNC(=O)N1CCOCC1

DAR-DIA-03336633-10
0.381

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Cc1ccncc1NC(=O)Cc1cccc(F)c1

ALP-POS-95b75b4d-1
0.380

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Cc1ccncc1NC(=O)Cc1cccc2c1CNCC2

ADA-UCB-6c2cb422-4
0.380

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-29
0.380

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Cc1ccncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-5
0.379

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Cc1ccncc1NC(=O)N1CCN(C)CC1

ALE-HEI-f28a35b5-17
0.379

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Cc1ccncc1NC(=O)N1CCN(C)CC1

SCO-VAN-260d9628-1
0.379

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Cc1ccc(CC(=O)Nc2cnccc2C)cc1

JAN-GHE-83b26c96-11
0.379

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

BEN-DND-22e6b372-2
0.379

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(OC2COC2)c1

WIL-MOD-03b86a88-4
0.379

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

EDJ-MED-c9f55a56-1
0.378

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CC(=O)NCc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-5
0.378

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Cc1ccncc1NC(=O)Cc1ccccc1-c1ccccn1

THO-SYG-cc9e9a11-2
0.378

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Cc1ccncc1NC(=O)Cc1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-4
0.378

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N#Cc1ccc(Cc2ccccn2)c(CC(=O)Nc2cnccc2CO)c1

THO-SYG-cc9e9a11-7
0.377

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N#Cc1cnc(CNC(=O)N2CCOCC2)c(CN2CCN(C(=O)CCl)CC2)c1

DAR-DIA-fb20be43-17
0.377

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Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(F)CC2)c1

DAR-DIA-0cde14eb-18
0.377

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Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2

BAR-COM-0f94fc3d-28
0.376

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N#Cc1ccc(CNC(=O)N2CCOCC2)c2cc(S(N)(=O)=O)ccc12

SAD-SAT-f25ee457-2
0.375

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Cc1ccncc1NC(=O)Cc1cccc(C(C)(F)F)c1

DAR-DIA-0cde14eb-79
0.375

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CNS(=O)(=O)Cc1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1

RAL-THA-6b94ceba-16
0.374

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

BEN-DND-93268d01-8
0.374

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

MAT-POS-590ac91e-15
0.374

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)CC1

EDJ-MED-3c65e9ce-1
0.374

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CC2CC3(CC3)N2)c1

DAR-DIA-23e5a6a0-29
0.371

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Cc1ccncc1NC(=O)CCNC(=O)c1ccccc1F

PET-SGC-2e937068-1
0.371

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CC(=O)N1CCN(CC(=O)Nc2cnccc2C)C(=O)C1

BEN-DND-22e6b372-1
0.371

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Cc1ccncc1NC(=O)Cc1cccc(C2CC2)c1

ALP-POS-95b75b4d-4
0.371

View
Cc1ccncc1NC(=O)Cc1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-1
0.371

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Cc1ccncc1NC(=O)Cc1cnn(C2(I)CC2)c1

DAR-DIA-0cde14eb-64
0.371

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Cc1ccncc1NC(=O)CC(O)C1CC1

MAT-POS-590ac91e-7
0.371

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc(CNS(N)(=O)=O)c1

NAU-LAT-0543f7f2-7
0.370

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Cc1ccncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-6
0.370

View
Cc1ccncc1NC(=O)Cc1cccc(I)c1

JAN-GHE-83b26c96-13
0.370

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Cc1ccncc1NC(=O)Cc1cccc(CO)c1

EDJ-MED-e58735b6-2
0.370

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

DAR-DIA-0cde14eb-76
0.368

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

JAN-GHE-83b26c96-14
0.368

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Cc1ccncc1NC(=O)Cc1cccc(C(F)(F)F)c1

ALP-POS-95b75b4d-3
0.368

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

NIR-THE-b7e8e081-2
0.368

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

BEN-DND-6de5dfa0-16
0.368

View
Cc1ccncc1NC(=O)Cc1cnn(C2(F)CC2)c1

DAR-DIA-0cde14eb-63
0.367

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Cc1ccncc1NC(=O)Cc1ccsc1

MIH-UNI-6b9ca91a-1
0.367

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Cc1ccncc1NC(=O)CN1CCCCC1

BEN-DND-93268d01-11
0.367

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Cc1ccncc1NC(=O)Cc1cc(Cl)cc2cc[nH]c12

NAU-LAT-30527ac5-2
0.366

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CCCCOc1ccc(Cl)cc1CC(=O)Nc1cnccc1C

EDG-MED-0da5ad92-7
0.366

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

ANU-UNK-2781581f-1
0.366

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Cc1ccncc1NC(=O)CN1CCN(C(=O)Nc2ccccc2)CC1

RED-SAT-26a928c9-1
0.366

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Cc1ccncc1NC(=O)CCl

MAK-UNK-6ca90168-26
0.366

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

MAT-POS-590ac91e-27
0.366

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Cc1ccncc1NC(=O)Cc1cccc(Br)c1

JAN-GHE-83b26c96-12
0.366

View
Cc1ccncc1NC(=O)Cc1cc(N2CCCCC2)cc(C2(I)CC2)c1

DAR-DIA-0cde14eb-19
0.364

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N#Cc1cccc(CC(=O)Nc2cnccc2CN2CCOCC2)c1

SAD-SAT-24589cd1-6
0.364

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Cc1ccncc1NC(=O)Cc1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-3
0.364

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Discussion:

Contributor: PETER BROWN, SGC, Univ Toronto - Thu, 26 Mar 2020 15:44:51 +0000