Molecule Details

CCC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Nc2nnn3ccccc23)cc1
3-aminopyridine-like Ordered Check Availability on Manifold
Molecular Properties
SMILES:
CCC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Nc2nnn3ccccc23)cc1
MW: 448.14
Fraction sp3: 0.13
HBA: 5
HBD: 2
Rotatable Bonds: 6
TPSA: 91.63
cLogP: 4.97
Covalent Warhead:
Covalent Fragment:
Order Status
Ordered: 2020-08-25
Synthesis Location: enamine
Shipped: synthesis in progress

COc1ccc(N(Cc2ccsc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-10
0.514

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CCC(=O)Nc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-11
0.472

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O=C1CCCCN1c1ccc(N(Cc2ccoc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-bad7201a-13
0.469

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CCC(=O)Nc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-8ed8d9ec-5
0.450

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CCC(=O)Nc1ccc(N(Cc2ccoc2)C(=O)Nc2n[nH]c3ccccc23)cc1

ALP-POS-8ed8d9ec-1
0.438

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CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-a3de0cb1-1
0.405

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CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-14
0.396

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CC2)cc1

DAR-DIA-093892e4-11
0.389

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-2
0.388

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CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-3
0.383

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-6d04362c-2
0.375

View
Cc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-1
0.375

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-bad7201a-15
0.375

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-3
0.375

View
O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2)cc1

CHO-MSK-00c5269a-5
0.370

View
CCC(=O)Nc1ccc(N(Cc2ccccc2)C(=O)n2nnc3ccccc32)cc1

ALP-POS-a1bdc92a-1
0.369

View
COc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

CHO-MSK-00c5269a-2
0.365

View
CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cc(-c3ccccc3)nn2)cc1

RAL-THA-d07c7800-2
0.361

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(C2CC2)cc1

DAR-DIA-093892e4-12
0.359

View
CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cnc(-c3ccccc3)c2)cc1

RAL-THA-d07c7800-5
0.358

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O=C(Cn1nnc2ccccc21)N(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

CHO-MSK-00c5269a-4
0.358

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)cn1

ALP-POS-75715966-5
0.353

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nncc2-c2ccccc2)cc1

RAL-THA-d07c7800-1
0.353

View
CCC(=O)Nc1ccc(N(Cc2ccoc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-bad7201a-7
0.353

View
CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnn2)cc1

RAL-THA-d07c7800-3
0.348

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Cc1ccc(C(Cc2ccccc2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-a3de0cb1-6
0.345

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CCC(=O)Nc1ccc(N(Cc2cscn2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-87c86d55-2
0.342

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CCC(=O)Nc1ccc(N(C)C(=O)Cn2nnc3ccccc32)cc1

EDJ-MED-06d94977-1
0.339

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2cncc2-c2ccccc2)cc1

RAL-THA-d07c7800-4
0.339

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Cc1ccc(C(Cc2ccn(C)c2)C(=O)Nc2nnn3ccccc23)cc1

ALP-POS-bad7201a-11
0.336

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CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cn2nnc3ccccc32)nc1

ALP-POS-75715966-1
0.333

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O=C(Cc1cccc(Cl)c1)Nc1cnn2ccccc12

JIN-POS-6dc588a4-9
0.333

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CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC)c2)cc1

MAT-POS-06036648-4
0.328

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CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2ccnc2)cc1

RAL-THA-d07c7800-6
0.327

View
O=C(Nc1nnn2ccccc12)C(Cc1ccsc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-a3de0cb1-8
0.323

View
CN(Cc1cccc(Cl)c1)C(=O)Cn1nnc2ccccc21

EDJ-MED-06d94977-2
0.309

View
O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1

ALP-POS-a3de0cb1-9
0.308

View
O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCCCC2)cc1

ALP-POS-8ed8d9ec-13
0.308

View
CCC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cc(Cl)cc(OC3CC(=O)N3)c2)cc1

DAR-DIA-667e571f-5
0.307

View
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1

ALP-POS-c59291d4-3
0.302

View
CNC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ROB-IMP-e811baff-1
0.301

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CC(C)(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cn[nH]c2)cc1

JUL-TUD-06b2044f-43
0.298

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O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.296

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Cc1ccncc1CC(=O)N(Cc1cccc(Cl)c1)c1ccc(N(C)C)cc1

ALP-POS-75715966-4
0.296

View
Cn1cncc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-8df914d1-4
0.294

View
CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1

ALP-POS-c3a96089-4
0.294

View
CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cn1

MAT-POS-6c284e65-2
0.294

View
Cn1nc(NC(=O)Cc2cccc(Cl)c2)c2ccccc21

NAU-LAT-a5c7d7cb-11
0.294

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O=C(Cc1nnn2ccccc12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-6
0.293

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)cc1

ALP-POS-75715966-2
0.289

View
O=C(Cc1cccc(Cl)c1)Nn1nnc2ccccc21

MAT-POS-bfb445d4-2
0.287

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

NAU-LAT-a5c7d7cb-12
0.287

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

PET-UNK-e44ffd04-1
0.287

View
O=C(Cc1cccc(Cl)c1)Nc1nnc2ccccn12

BEN-DND-02317c5c-8
0.287

View
CN(C)c1ccc(N(Cc2ccccc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-10
0.287

View
CN(C)c1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cc(=O)[nH]c3ccccc23)cc1

ALP-POS-75715966-3
0.287

View
Cc1nnn(NC(=O)Cc2cccc(Cl)c2)c1C

JAN-GHE-5a013bed-1
0.284

View
CCC(=O)Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cn1

RAL-THA-4a5dabff-8
0.283

View
CN(C)c1ccc(N(Cc2cccc(C3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-8
0.283

View
Cn1nnc(NC(=O)Cc2cccc(Cl)c2)n1

VLA-UNK-411a133b-1
0.282

View
CN(C)c1ccc(N(Cc2cccc(C3CC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-1
0.278

View
Cn1ccc(CN(C(=O)Cn2nnc3ccccc32)c2ccc(NC(=O)c3ccccc3)cc2)c1

RUT-UNI-630c5802-5
0.277

View
CN(C)c1ccc(N(Cc2cccc(C(F)(F)F)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-5
0.276

View
Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.276

View
CCS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-c20a539d-7
0.275

View
Cc1ccncc1NC(=O)N(Cc1ccccc1)c1cccc(Cl)c1

EDG-MED-0da5ad92-20
0.274

View
O=C(Cc1cccc(Cl)c1)Nc1cncn1-c1ccccc1

BEN-DND-1e24cf73-1
0.273

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Cn1cc(NC(=O)Cc2cccc(Cl)c2)c2ccccc2c1=O

MAT-POS-4211dce8-1
0.273

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CNc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

ALP-POS-c59291d4-4
0.273

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccn12

PET-UNK-8df914d1-2
0.273

View
O=C(Nc1nnc2ccccn12)N(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-1
0.272

View
Cn1nnnc1NC(=O)Cc1cccc(Cl)c1

VLA-UNK-411a133b-2
0.272

View
Cn1cc(CN(C(=O)Nc2nnc3ccccn23)c2ccc(N3CCCCC3)cc2)cn1

ALP-POS-a3de0cb1-4
0.271

View
CC(=O)Nc1ccc(N(Cc2cccc(Cl)c2)C(=O)Cc2cncc3ccccc23)nc1

ALP-POS-c3a96089-3
0.271

View
Cn1cc(CN(C(=O)Nc2n[nH]c3ccccc23)c2ccc(N3CCOCC3)cc2)cn1

ALP-POS-a3de0cb1-11
0.269

View
Cc1ccc(NC(=O)Cc2cccc(Cl)c2)cn1

EDG-MED-0da5ad92-13
0.269

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

JAG-UCB-a3ef7265-17
0.269

View
Cn1cnnc1NC(=O)Cc1cccc(Cl)c1

NAU-LAT-e1818702-7
0.269

View
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1

RUT-UNI-630c5802-1
0.269

View
Cc1cnncc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-16
0.269

View
CN(C)c1ccc(N(Cc2ccoc2)C(=O)Nc2nnc3ccccn23)cc1

ALP-POS-bad7201a-3
0.269

View
CN(C)c1ccc(N(Cc2cc(Cl)cc(Cl)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-7
0.269

View
CS(=O)(=O)Nc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-12
0.269

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-30
0.269

View
O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2nnnc12

EDJ-MED-c8e7a002-8
0.268

View
CCC(=O)Nc1ccc(C(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1

RAL-THA-4a5dabff-6
0.268

View
CN(C)c1ccc(N(Cc2cccc(N3CCC3)c2)C(=O)Cn2nnc3ccccc32)cc1

DAR-DIA-093892e4-9
0.268

View
O=C(Cc1cccc(Cl)c1)Nc1cncnc1

JAN-GHE-5a013bed-9
0.267

View
CNc1ccc(N(C(=O)Cn2nnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-5
0.267

View
Cc1nnn(C)c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-49816e9b-5
0.267

View
CN(c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1)S(C)(=O)=O

MAT-POS-90fd5f68-10
0.267

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Cn1ncc2c(NC(=O)Cc3cccc(Cl)c3)cncc21

RUB-POS-1325a9ea-15
0.265

View
O=C(Cn1nnc2ccccc21)NCc1cccc(Cl)c1

MAT-POS-3b92565d-13
0.265

View
COc1ncn2nnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-97c1bf5c-2
0.265

View
C=CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1

MAK-UNK-6ca90168-13
0.265

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

NAU-LAT-a5c7d7cb-10
0.264

View
O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2ccccc12

EDJ-MED-c8e7a002-11
0.264

View
Cc1ccn2cnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-c8e7a002-4
0.263

View
CNc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-12
0.263

View
C=CS(=O)(=O)CN(C(=O)Nc1cccc(Cl)c1)c1cncnc1

SEA-TRI-5a552082-1
0.261

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Discussion: