Molecule Details

ALP-POS-8ed8d9ec-3 View Submission
COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2cnc3ccccc32)cc1
MW: 405.12
Fraction sp3: 0.13
HBA: 4
HBD: 1
Rotatable Bonds: 6
TPSA: 56.15
cLogP: 4.79
Covalent Warhead: ✗
Covalent Fragment: ✗

Singel acyclic N-N bonds

O=C(Nn1cnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCOCC2)cc1

ALP-POS-a3de0cb1-12
0.710

View
O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc21

JAN-GHE-5a013bed-2
0.529

View
O=C(Nn1cnc2ccccc21)C(Cc1ccccc1)c1ccc(N2CCOCC2)cc1

ALP-POS-bad7201a-8
0.510

View
CN(C)c1ccc(C(Cc2ccsc2)C(=O)Nn2cnc3ccccc32)cc1

ALP-POS-a3de0cb1-7
0.500

View
COc1cc(Cl)cc(CC(=O)Nn2cnc3ccccc32)c1

MAT-POS-3b92565d-11
0.495

View
Cc1ccc(C(Cc2cccc(Cl)c2)C(=O)Nn2nnc3ccccc32)cc1

ALP-POS-8ed8d9ec-15
0.475

View
O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-12
0.466

View
O=C(Nn1cnc2ccccc21)C(Cc1ccsc1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-8ed8d9ec-14
0.463

View
COc1ccc(Cl)cc1CC(=O)Nn1cnc2ccccc21

MAT-POS-3b92565d-10
0.453

View
COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc32)c1

JAN-GHE-f4ca5a00-7
0.452

View
O=C(Nn1cnc2ccccc21)C(F)(F)c1cccc(Cl)c1

BAR-COM-0f94fc3d-24
0.436

View
O=C1CC(Oc2cc(Cl)cc(C(CCc3ccccc3)C(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-2
0.435

View
CCCCN(C(=O)Nn1cnc2ccccc21)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-9
0.420

View
O=C(Nn1nnc2ccccc21)C(Cc1cccc(Cl)c1)c1ccc(N2CCCCC2=O)cc1

ALP-POS-a3de0cb1-13
0.416

View
N#CCOc1cccc(CC(=O)Nn2cnc3ccccc32)c1

BAR-COM-0f94fc3d-32
0.406

View
O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-c478e61b-1
0.398

View
O=C1CC(Oc2cc(Cl)cc(CC(=O)Nn3cnc4ccccc43)c2)N1

MAT-POS-3b92565d-12
0.398

View
CNc1ccc(N(C(=O)Nn2cnc3ccccc32)c2cccc(Cl)c2)cc1

MAT-POS-06036648-8
0.398

View
O=C(NCc1cccc(COc2ccccc2)c1)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-42
0.392

View
CCN(CC)c1ccc(CNC(=O)Nn2cnc3ccccc32)cc1

BAR-COM-0f94fc3d-10
0.360

View
O=C(Nn1cnc2ccccc21)C1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-1
0.355

View
O=C(Nn1cnc2ccccc21)N1CCOc2ccc(Cl)cc21

JAN-GHE-f4ca5a00-3
0.355

View
O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21

KRI-MAR-d2e3ef86-2
0.349

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

CHO-MSK-00c5269a-2
0.342

View
O=C(Cc1cccc(Cl)c1)Nn1cnc2ccccc2c1=O

JAN-GHE-5a013bed-3
0.340

View
O=C1CC(C(=O)Nn2cnc3ccccc32)c2cc(Br)ccc2N1

BAR-COM-0f94fc3d-37
0.318

View
COc1cccc(C(NC(=O)Cc2cccc(Cl)c2)c2nc3ccccc3[nH]2)c1

ALP-POS-ddb41b15-9
0.316

View
O=C(NC1CCOc2ccc(F)cc21)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-8
0.315

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-61647d40-13
0.310

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

BEN-DND-02317c5c-11
0.310

View
O=C(Cn1cnc2ccccc21)Nc1cccc(Cl)c1

JIN-POS-6dc588a4-1
0.310

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

MAT-POS-bfb445d4-2
0.310

View
COc1ccc(-n2c(=O)n(CC(=O)NCc3cccc(Cl)c3)c3cccnc32)cc1

MAR-TRE-d0525fbf-6
0.308

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

EDJ-MED-06d94977-2
0.308

View
COc1ncn2c(O)nnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-7bb79bc5-1
0.306

View
COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)[nH]nc2c1

EDJ-MED-c8e7a002-3
0.305

View
COc1ccc2c(c1)c(N)nn2C(=O)Cc1cccc(Cl)c1

MAT-POS-0c8fa4a7-2
0.305

View
COc1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-2
0.302

View
COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-00c1612e-1
0.302

View
COc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

PET-UNK-8df914d1-1
0.302

View
O=C(NC1CCOc2ccc(Br)cc21)Nn1cnc2ccccc21

BAR-COM-0f94fc3d-29
0.301

View
COc1ccc(C(Cc2cnn(C)c2)C(=O)Nc2c[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-14
0.298

View
COc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12

EDJ-MED-6e43a462-3
0.298

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

ALP-POS-bad7201a-7
0.297

View
COc1ccc2c(N)nn(C(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-53907a1c-1
0.292

View
COc1ccc(C(Cc2ccsc2)C(=O)Nc2n[nH]c3ccccc23)cc1

ALP-POS-a3de0cb1-3
0.292

View
COc1cc(Cl)cc(OC(=O)Nn2cnc3ccccc3c2=O)c1

JAN-GHE-f4ca5a00-8
0.290

View
COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-c20a539d-1
0.287

View
COc1ccn2c(NC(=O)Cc3cccc(Cl)c3)cnc2c1

EDJ-MED-6e43a462-1
0.287

View
Cn1ccc(CN(C(=O)Nn2cnc3ccccc32)c2ccc(N3CCCCC3)cc2)c1

ALP-POS-8ed8d9ec-9
0.287

View
Cn1c(C(NC(=O)Cc2cc3ccccc3[nH]2)c2cccc(Cl)c2)nc2ccccc21

ALP-POS-ddb41b15-8
0.287

View
COc1ccc2n[nH]c(NC(=O)Cc3cccc(Cl)c3)c2c1

EDJ-MED-c8e7a002-2
0.286

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

MAT-POS-3b92565d-13
0.286

View
COc1cccc(-n2c(NC(=O)Cc3cccc(Cl)c3)cnc2C)c1

BEN-DND-1e24cf73-7
0.284

View
COc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)Cn2nnc3ccccc32)c2cccc(C(F)(F)F)c2)cc1

MAR-LAB-ff9967db-12
0.284

View
CCCC(C(=O)Nn1cnc2ccccc2c1=O)c1cc(Cl)cc(OC2CC(=O)N2)c1

JAN-GHE-74b8b0cb-2
0.282

View
Cn1c([C@@H](NC(=O)Cc2ccncc2)c2ccc(Cl)cc2)nc2ccccc21

BAR-COM-655b106d-4
0.282

View
O=C(Cc1cccc(Cl)c1)Nc1ncn2ccccc12

EDJ-MED-50fe53e8-3
0.282

View
O[C@H](Cc1cccc(Cl)c1)Cn1cncn1

JAG-UCB-cedd89ab-2
0.281

View
OC(Cc1cccc(Cl)c1)Cn1cncn1

MAT-POS-6da3605a-2
0.281

View
O=C(Nn1cnc2ccccc21)c1oc2ccccc2c1CSc1nnc[nH]1

TAT-ENA-80bfd3e5-33
0.281

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

NAU-LAT-a5c7d7cb-11
0.279

View
COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1

MAR-TRE-74c6519b-62
0.279

View
CCCCN(C(=O)Nn1cnc2ccccc2c1=O)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-10
0.277

View
CCCCC(C(=O)Nn1cncc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-18
0.277

View
O=C(Cc1cccc(Cl)c1)Nc1c(Cl)ncn2c(O)nnc12

EDJ-MED-c8e7a002-17
0.276

View
Nc1nn(C(=O)Cc2cccc(Cl)c2)c2ccccc12

MAT-POS-0c8fa4a7-3
0.275

View
COc1cccc(-n2cncc2NC(=O)Cc2cccc(Cl)c2)c1

BEN-DND-1e24cf73-6
0.273

View
COc1ncn2nnnc2c1NC(=O)Cc1cccc(Cl)c1

EDJ-MED-97c1bf5c-2
0.273

View
O=C(Cc1cccc(Cl)c1)Nc1cnc2ccccc2c1

ALP-POS-3b848b35-3
0.272

View
Cc1cccc2ncc(NC(=O)Cc3cccc(Cl)c3)n12

EDJ-MED-b24713dc-2
0.272

View
O=C(Cc1cccc(Cl)c1)Nn1cncc1C1CC1

JAN-GHE-f4ca5a00-14
0.272

View
O=C(Cc1cccc(Cl)c1)Nn1cnnc1

JAN-GHE-5a013bed-5
0.272

View
COc1nnc2c(NC(=O)Cc3cccc(Cl)c3)c(O)ncn12

EDJ-MED-97c1bf5c-1
0.270

View
O=C(Cc1cccc(Cl)c1)Nc1cnn2ccccc12

JIN-POS-6dc588a4-9
0.269

View
CCCCC(C(=O)Nn1cnnc1C1CC1)c1cccc(Cl)c1

JAN-GHE-f4ca5a00-19
0.268

View
O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

PET-UNK-158bee2a-1
0.267

View
O=C(Cc1cccc(Cl)c1)Nc1snc2ccccc12

VLA-UNK-4cf5aa07-1
0.267

View
O=C(Cc1cccc(Cl)c1)Nc1c(O)ncc2ccccc12

JOH-UNI-6fede743-4
0.267

View
O=C(Cc1cccc(Cl)c1)Nc1cc2nccn2cn1

JIN-POS-6dc588a4-17
0.267

View
Cn1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

PET-UNK-e274cad4-6
0.267

View
CN(C)c1ccc2ncc(NC(=O)Cc3cccc(Cl)c3)n2c1

EDJ-MED-6e43a462-13
0.266

View
COc1ccc2c(NC(=O)Cc3cccc(Cl)c3)noc2c1

EDJ-MED-c8e7a002-1
0.266

View
O=c1c(NCc2cccc(Cl)c2)c(-n2nnc3ccccc32)c1=O

DAR-DIA-2964957d-6
0.266

View
COC(=O)[C@H](Cc1ccc(OC)cc1)N1C(=O)c2ccccc2C1=O

MAR-TRE-e86a56b5-74
0.265

View
O=C(Cc1cccc(Cl)c1)Nn1cn[nH]c1=O

JAN-GHE-5a013bed-4
0.265

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

AAR-POS-0daf6b7e-10
0.264

View
CNc1ccc(N(C(=O)Nn2cnc3ccccc3c2=O)c2cccc(Cl)c2)cc1

MAT-POS-06036648-7
0.263

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

ALP-POS-75715966-5
0.263

View
COc1ccc2cc(NC(=O)[C@@H](C)n3cnc4ccccc4c3=O)cnc2c1

MAR-TRE-b77b7921-55
0.263

View
COc1ncc(NC(=O)Cc2cccc(Cl)c2)c2ccccc12

JIN-POS-6dc588a4-23
0.262

View
O=C(Cc1cccc(Cl)c1)Nc1c(C(F)F)ncc2ccccc12

JOH-UNI-6fede743-2
0.262

View
COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1

MAR-LAB-ff9967db-27
0.262

View
COc1cc(Cl)cc(NC(=O)Cn2nnc3ccccc32)c1

MAT-POS-06036648-9
0.261

View
COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cn1

PET-UNK-f4e47ebd-2
0.261

View
COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-f4e47ebd-1
0.261

View
COCc1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1

MAT-POS-90fd5f68-41
0.261

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2ccc(OCC(F)(F)F)cc12

MAT-POS-90fd5f68-23
0.261

View
Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.260

View
O=C(Cc1cccc(Cl)c1)Nc1cccc2[nH]ncc12

VLA-UCB-00f2c2b3-7
0.260

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Discussion:

Contributor: Alpha Lee, PostEra - Wed, 19 Aug 2020 13:27:10 +0000