Molecule Details

TRY-UNI-714a760b-21 View Submission
Cc1c(N)cncc1NC(=O)C(C)c1cccc(C#N)c1
3-aminopyridine-like Ordered Check Availability on Manifold
Molecular Properties
SMILES:
Cc1c(N)cncc1NC(=O)C(C)c1cccc(C#N)c1
MW: 280.331
Fraction sp3: 0.19
HBA: 4
HBD: 2
Rotatable Bonds: 3
TPSA: 91.8
cLogP: 2.5861
Covalent Warhead: ✔️
Covalent Fragment: ✔️
Order Status
Ordered: 2020-03-31
Synthesis Location: enamine
Shipped: synthesis in progress

aniline

O=C(CC1CCCCC1)Nc1cccnc1

ALE-HEI-f28a35b5-9

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Nc1cncnc1

AAR-POS-d2a4d1df-18

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

AAR-POS-0daf6b7e-10

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CC(=O)Nc1cnccc1C

MAK-UNK-6435e6c2-8

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O=C(Nc1ccccc1)Nc1cccnc1

AAR-POS-d2a4d1df-11

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Cc1c(N)cncc1NC(=O)C(C)c1cccc(Cl)c1

TRY-UNI-714a760b-15
0.657

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

TRY-UNI-714a760b-22
0.616

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Cc1c(N)cncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-14
0.603

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Cc1c(N)cncc1NC(=O)Nc1cccc(C#N)c1

TRY-UNI-714a760b-23
0.560

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Cc1c(N)cncc1NC(=O)Cc1cccc(C#N)c1

TRY-UNI-714a760b-19
0.513

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Cc1c(N)cncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-8
0.413

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Cc1c(N)cncc1NC(=O)Nc1cccc(Cl)c1

TRY-UNI-714a760b-9
0.412

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Cc1c(N)cncc1NC(=O)C(C)C1CCCCC1

TRY-UNI-714a760b-13
0.405

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CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-60
0.398

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Cc1c(O)cncc1NC(=O)C(C)c1ccccc1

BEN-DND-93268d01-16
0.397

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-15
0.389

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CC(=O)Nc1cnccc1-c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-13
0.383

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Cc1c(N)cncc1NC(=O)CC1(c2cccc(Cl)c2)CCCCC1

WAR-XCH-72a8c209-2
0.380

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Cc1ccncc1NC(=O)c1cncc(NC(=O)C(C)c2cccc(Cl)c2)c1C

MAK-UNK-f203cb68-22
0.379

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Cc1c(N)cncc1NC(=O)Cc1cccc(Cl)c1

TRY-UNI-714a760b-3
0.378

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Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-4
0.373

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Cc1ccncc1NC(=O)[C@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-5
0.373

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Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

TRY-UNI-2eddb1ff-4
0.373

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Cc1ccncc1NC(=O)[C@@H](C)c1cccc(Cl)c1

JAN-GHE-83b26c96-5
0.373

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

TRY-UNI-714a760b-18
0.373

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Cc1c(N)cncc1NC(=O)Cc1ccccc1

TRY-UNI-714a760b-2
0.372

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CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-56
0.366

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CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-57
0.366

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CC(C(=O)Nc1cnccc1Cl)c1cccc(Cl)c1

SAM-UNK-2684b532-7
0.361

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CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-55
0.359

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-43
0.357

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-11
0.356

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-12
0.356

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CC(C(=O)Nc1cncc2ccccc12)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-58
0.351

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CC(C)c1ncncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-6
0.349

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Cc1c(N)cncc1NC(=O)NC1CCCCC1

TRY-UNI-714a760b-7
0.346

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CC(=O)Nc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

JAN-GHE-83b26c96-2
0.345

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-10
0.344

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Cc1c(N)cncc1NC(=O)CC1CCCCC1

TRY-UNI-714a760b-1
0.341

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

TRY-UNI-714a760b-24
0.341

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CC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-3
0.341

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CC(C(=O)Nc1cnccc1C(F)F)c1cccc(Cl)c1

SAM-UNK-2684b532-5
0.341

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CC(C(=O)Nc1cnccc1C(F)(F)F)c1cccc(Cl)c1

SAM-UNK-2684b532-6
0.341

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Cc1ccncc1NC(=O)C(C)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-13
0.341

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CC(C)C(C(=O)Nc1cnc2c(F)cccc2c1)c1cccc(C#N)c1

UNK-UNK-2ede4078-87
0.330

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COC1(C(=O)Nc2cncc(N)c2C)CCOc2ccc(Cl)cc21

ALP-POS-5de921e7-1
0.327

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(Cl)CC2)c1

DAR-DIA-0cde14eb-41
0.327

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(F)CC2)c1

DAR-DIA-0cde14eb-42
0.327

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CC(=O)Nc1cnccc1Cc1ccncc1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-2
0.323

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CC(C(=O)Nc1cnccc1O)c1ccccc1

BEN-DND-93268d01-15
0.321

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Cc1ccncc1NC(=O)C(C)c1ccccc1

AHN-SAT-202241f6-1
0.321

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Cc1ccncc1NC(=O)C(C)c1ccccc1

TRY-UNI-714a760b-17
0.321

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CC(=O)Nc1cnccc1-c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-12
0.320

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CC(C(=O)Nc1cnccc1-n1cccn1)c1cccc(Cl)c1

JAN-GHE-83b26c96-3
0.319

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(C)CC2)c1

DAR-DIA-0cde14eb-40
0.316

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Cc1ccncc1NC(=O)c1cc(C)c(NC(=O)C(C)c2cccc(Cl)c2)cn1

MAK-UNK-f203cb68-21
0.313

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

MAK-UNK-f203cb68-4
0.313

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CC(C(=O)Nc1cncc2c1CCCC2)c1cccc(C2(I)CC2)c1

DAR-DIA-0cde14eb-44
0.313

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Cc1c(N)cncc1NC(=O)C1CCOc2ccc(Cl)cc21

MAT-POS-7ddaf7de-4
0.312

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N#Cc1cccc(C(NC(=O)c2cncnc2)c2ccc(Cl)cc2)c1

MAR-TRE-9d18ae8c-92
0.312

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N#Cc1cccc(NC(=O)Nc2cncc(N)c2)c1

DAR-DIA-23aa0b97-8
0.306

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Cc1cccc([C@H](C)C(=O)Nc2ccn[nH]2)c1

JAG-UCB-cedd89ab-5
0.305

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

TRY-UNI-714a760b-20
0.303

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Cc1ccncc1NC(=O)C(C)c1cncc(Cl)c1

TRY-UNI-2eddb1ff-3
0.302

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

CHR-SOS-363cfb78-2
0.299

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N#Cc1cccc(NC(=O)Cc2cncc(N)c2)c1

DAR-DIA-23aa0b97-3
0.292

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N#Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1

RAL-THA-2d450e86-12
0.290

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CS(=O)(=O)c1ccncc1NC(=O)Cc1cccc(C#N)c1

SAD-SAT-24589cd1-3
0.290

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Cc1ccncc1NC(=O)c1ccc(C(C)C(=O)Nc2cnccc2C)cc1Cl

MAK-UNK-f203cb68-17
0.290

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Cc1ccncc1NC(=O)C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-19
0.289

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N[C@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-4
0.287

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NC(C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-919546f0-2
0.287

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N[C@@H](C(=O)Nc1cncc2ccccc12)c1ccccc1

MAK-UNK-f481d203-3
0.287

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

GAB-REV-70cc3ca5-19
0.287

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N#Cc1cccc(NC(=O)Cc2cncc3ccccc23)c1

DAR-DIA-23aa0b97-19
0.287

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CC(=O)Nc1cnccc1-c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-11
0.286

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Cc1ccncc1C(NS(C)(=O)=O)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-4
0.284

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N#CCC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

JOH-UNI-ee5ed7c8-6
0.283

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N#CCC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

JOH-UNI-3fc3434e-6
0.283

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N#Cc1cccc(CC(=O)Nc2cnccc2CN)c1

SAD-SAT-24589cd1-8
0.283

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Cc1ccncc1NC(=O)c1nccc(C)c1NC(=O)C(C)c1cccc(Cl)c1

MAK-UNK-f203cb68-20
0.279

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Cc1ccncc1NC(=O)C(C)c1cnn(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-75
0.278

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N#Cc1cccc(CC(=O)Nc2cnccc2C#N)c1

SAD-SAT-24589cd1-5
0.278

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CC(=O)Nc1cnccc1C(C(=O)C(C)c1cccc(Cl)c1)c1cnccc1C

MAK-UNK-f203cb68-10
0.277

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Cc1ccncc1NC(=O)c1cc(Cl)cc(C(C)C(=O)Nc2cnccc2C)c1

MAK-UNK-f203cb68-16
0.277

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N#Cc1cccc(NC(=O)C(=O)c2cncc3ccccc23)c1

MAK-UNK-6ca90168-25
0.277

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CCNC(=O)NC(C(=O)Nc1cccc(C#N)c1)c1cnccc1C

MIC-UNK-2744a8e2-2
0.276

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Cc1ncncc1NC(=O)C(c1cccc(Cl)c1)C(C)C

JAN-GHE-83b26c96-7
0.275

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CC(=O)Nc1cnccc1-c1ccc(C(C)C(=O)Nc2cnccc2C)cc1Cl

MAK-UNK-f203cb68-8
0.273

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N#Cc1cccc(C(c2ccccc2)N2CCN(C(=O)CCl)CC2)c1

DAR-DIA-3e9bbd81-11
0.272

View
Cc1ccncc1NC(=O)C(C)c1cc(N2CCCCC2)cc(C2(C#N)CC2)c1

DAR-DIA-0cde14eb-30
0.271

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COC(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

VLA-UNK-9a7dc93f-7
0.271

View
N#CC(C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1

MAT-POS-fce787c2-8
0.271

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

JOR-UNI-61e7b1d5-2
0.271

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

DAR-DIA-23aa0b97-5
0.271

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

WAR-XCH-eb7b662f-1
0.271

View
N#Cc1cccc(NC(=O)Nc2cccnc2)c1

ANN-UNI-26382800-4
0.271

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

SID-ELM-433ea7f3-1
0.269

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COC(=O)C(C(=O)Nc1cnccc1C)c1cccc(Cl)c1

MAT-POS-1e5f28a7-1
0.269

View
Cc1ccncc1C(NC(=O)CCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-14
0.269

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N#Cc1ccc(C(=O)NCC(=O)NC(C(=O)Nc2cncc3ccccc23)c2cccc(Cl)c2)cc1

EDJ-MED-ee07cf00-5
0.267

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CNC(COC(C)C)C(C(=O)Nc1cncc2ccccc12)c1cccc(Cl)c1

MAK-UNK-ffc90da7-7
0.267

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Cc1ccncc1C(NC(=O)NCCNC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-8
0.267

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Cc1ccncc1C(NC(=O)CCCCC(=N)N)C(=O)Nc1cccc(C#N)c1

MIC-UNK-2744a8e2-11
0.267

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CC(=O)N1CCC(c2ccncc2NC(=O)Cc2cccc(C#N)c2)CC1

SAD-SAT-24589cd1-9
0.267

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Discussion:

Contributor: Tryfon Zarganis - Tzitzikas, University of Oxford, TDI MedChem - Tue, 17 Mar 2020 18:14:15 +0000