Molecule Details

BEN-DND-fa51d92c-10 View Submission
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)Cc4ccccc43)c2c1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)Cc4ccccc43)c2c1
MW: 475.22
Fraction sp3: 0.31
HBA: 6
HBD: 4
Rotatable Bonds: 6
TPSA: 123.66
cLogP: 1.63
Covalent Warhead: ✗
Covalent Fragment: ✗

CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](C(=O)NC)C(C)C)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-17
0.860

View
CNC(=O)[C@@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1

BEN-DND-fa51d92c-9
0.750

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](CO)C(=O)NC)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-11
0.750

View
CNC(=O)[C@H]([C@H](C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-fa51d92c-22
0.740

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](CCSC)C(=O)NC)Cc4ccccc43)c2c1

BEN-DND-fa51d92c-1
0.714

View
CNC(=O)[C@@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-7
0.673

View
CNC(=O)[C@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1

BEN-DND-fa51d92c-6
0.660

View
CNC(=O)[C@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1

BEN-DND-fa51d92c-18
0.642

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](C(=O)NC)C(C)O)C(=O)c4ccccc43)c2c1

BEN-DND-f6031113-10
0.630

View
CNC(=O)[C@@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-fa51d92c-21
0.627

View
CNC(=O)[C@H](C(C)O)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1

BEN-DND-fa51d92c-8
0.607

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](C(=O)NC)C(C)C)C(=O)c4ccccc43)c2c1

BEN-DND-f6031113-17
0.591

View
CNC(=O)[C@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-20
0.573

View
CNC(=O)[C@@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1

BEN-DND-fa51d92c-19
0.562

View
CNC(=O)[C@@H](C(C)O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-6
0.559

View
CNC(=O)[C@H](C(C)O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-5
0.559

View
CNC(=O)[C@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1

BEN-DND-fa51d92c-12
0.558

View
CNC(=O)[C@@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1

BEN-DND-fa51d92c-3
0.534

View
CNC(=O)[C@@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3ccccc23)C1

BEN-DND-fa51d92c-23
0.532

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@H](CO)C(=O)NC)C(=O)c4ccccc43)c2c1

BEN-DND-f6031113-11
0.530

View
CNC(=O)c1ccc2cncc(NC(=O)[C@@H]3CN([C@@H](CCSC)C(=O)NC)C(=O)c4ccccc43)c2c1

BEN-DND-f6031113-2
0.517

View
CNC(=O)[C@H](C(C)C)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1

BEN-DND-fa51d92c-16
0.513

View
CNC(=O)[C@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-14
0.487

View
CNC(=O)[C@@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1

BEN-DND-fa51d92c-13
0.479

View
CNC(=O)[C@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-fa51d92c-4
0.471

View
CNC(=O)[C@H](C(C)C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-8
0.470

View
CNC(=O)[C@@H](C(C)C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-7
0.470

View
CNC(=O)[C@@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)C1

BEN-DND-fa51d92c-5
0.463

View
CNC(=O)[C@@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O

BEN-DND-f6031113-9
0.463

View
CNC(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1

EDJ-MED-378a25ea-2
0.460

View
CNC(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1

MAT-POS-78ab8081-4
0.460

View
CNC(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C(F)(F)F)CC4)Cc4ccc(Cl)cc43)c2c1

MAT-POS-5c19d660-3
0.457

View
CNC(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C)CS(=O)(=O)C4)Cc4ccc(Cl)cc43)c2c1

MAT-POS-78ab8081-3
0.457

View
CNC(=O)C1(N2Cc3ccccc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

BEN-DND-fa51d92c-24
0.447

View
CNC(=O)CCN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-2
0.442

View
CNC(=O)[C@H]([C@H](C)O)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-22
0.436

View
CNC(=O)[C@@H](CO)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1

BEN-DND-fa51d92c-15
0.433

View
CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O

BEN-DND-f6031113-18
0.431

View
CNS(=O)(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-1
0.426

View
N#CCNC(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-4
0.419

View
CNC(=O)[C@H](C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-1
0.417

View
CNC(=O)C(C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-5cd9ea36-14
0.417

View
CNC(=O)[C@@H](C)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-3
0.417

View
CNC(=O)[C@@H](CCSC)N1Cc2ccccc2[C@H](C(=O)Nc2cncc3cccc(Cl)c23)C1

BEN-DND-fa51d92c-2
0.416

View
CN1CCN(S(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

EDJ-MED-139368ae-5
0.415

View
CS(=O)(=O)CNC(=O)CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-54fbebd8-5
0.408

View
CC(C)(CS(=O)(=O)N1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1)S(C)(=O)=O

EDJ-MED-28cccd0c-2
0.408

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccccc21

EDJ-MED-139368ae-2
0.405

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccccc21

EDJ-MED-28cccd0c-4
0.405

View
CNC(=O)[C@@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-21
0.403

View
COC1CN(S(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)C1

EDJ-MED-139368ae-3
0.400

View
CNC(=O)[C@@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-7
0.400

View
CNC(=O)[C@H](CO)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-2
0.398

View
CNC(=O)[C@@H](CO)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-4
0.398

View
CNC(=O)C(CO)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-c82a5324-1
0.398

View
O=C(CN1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1

EDJ-MED-54fbebd8-3
0.398

View
CNC(=O)[C@H](Cc1ccccc1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-10
0.395

View
CNC(=O)[C@@H](Cc1ccccc1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-9
0.395

View
CC1(CS(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)CS(=O)(=O)C1

EDJ-MED-28cccd0c-3
0.395

View
CNC(=O)[C@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-6
0.394

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CCOCC2)Cc2ccccc21

EDJ-MED-28cccd0c-1
0.392

View
N#CC1CN(S(=O)(=O)N2Cc3ccccc3C(C(=O)Nc3cncc4ccccc34)C2)C1

EDJ-MED-139368ae-4
0.392

View
O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCOCC2)Cc2ccccc21

EDJ-MED-139368ae-1
0.388

View
CC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-2
0.385

View
CC(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-9b23ef84-2
0.385

View
CNC(=O)[C@H](CO)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O

BEN-DND-f6031113-12
0.383

View
CNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1

MAT-POS-90fd5f68-20
0.382

View
CNC(=O)C(C(C)C)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-6b98e24c-2
0.379

View
CN(C)C(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-18
0.378

View
CNC(=O)[C@H](Cc1c[nH]cn1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-11
0.378

View
CNC(=O)[C@@H](Cc1c[nH]cn1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-12
0.378

View
CNC(=O)[C@@H](CCSC)N1C[C@@H](C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)c2ccccc2C1=O

BEN-DND-f6031113-1
0.376

View
CNC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-5
0.375

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(C(=O)NC5CC5)cc34)C2)CC1

EDJ-MED-378a25ea-19
0.372

View
CNC(=O)[C@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-20
0.370

View
N#CCN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

PET-UNK-162c14b2-2
0.369

View
CC(=O)N1Cc2cc(F)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

PET-UNK-9b23ef84-3
0.367

View
CNC(=O)[C@@H](C(C)C)N1C[C@@H](C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2ccccc2C1=O

BEN-DND-f6031113-19
0.364

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4ccc(C(=O)NC5COC5)cc34)C2)CC1

EDJ-MED-378a25ea-32
0.364

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CN(S(C)(=O)=O)Cc4ccc(Cl)cc43)c2c1

FRA-DIA-6238d354-2
0.364

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)C1

MAT-POS-2e8b2191-10
0.362

View
COC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-19
0.361

View
COC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-6e4c80cf-1
0.361

View
CN(C)C(=O)c1ccc2cncc(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)c2c1

EDJ-MED-378a25ea-8
0.360

View
CNC(=O)[C@@H](Cc1cc2ccccc2[nH]1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-14
0.360

View
CNC(=O)[C@H](Cc1cc2ccccc2[nH]1)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

DAR-DIA-d8bd013f-13
0.360

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-841e0cf0-7
0.358

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-9
0.358

View
CNS(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-10
0.358

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(C(C)(C)O)cc23)C1

MAT-POS-97ec4bd1-3
0.357

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

PET-UNK-03fd2068-3
0.355

View
CNC(=O)[C@@H](CO)N1C[C@@H](C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O

BEN-DND-f6031113-23
0.355

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-841e0cf0-6
0.355

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-7
0.355

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-670ad2ee-8
0.355

View
CN1C[C@@H](C(=O)Nc2cncc3ccc(N(C)C)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-fe31e24a-6
0.352

View
CN1Cc2cc(Cl)c(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)C1

BEN-DND-a02b439d-11
0.352

View
N#CCC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-33
0.352

View
CNC(=O)[C@H](C(C)O)N1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2ccccc2C1=O

BEN-DND-f6031113-8
0.352

View
NC(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-3
0.350

View

Discussion:

Contributor: Benjamin Perry, DNDi - Wed, 06 Oct 2021 11:24:33 +0000