Molecule Details

BEN-DND-a88ffd65-2 View Submission
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2NC(=O)Nc2cncc3cc(F)ccc23)CC1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2NC(=O)Nc2cncc3cc(F)ccc23)CC1
MW: 487.09
Fraction sp3: 0.23
HBA: 5
HBD: 3
Rotatable Bonds: 7
TPSA: 123.98
cLogP: 4.39
Covalent Warhead: ✗
Covalent Fragment: ✗

Hetero_hetero

O=C(Nc1cc(Cl)ccc1CNS(=O)(=O)CCO)Nc1cncc2cc(F)ccc12

BEN-DND-a88ffd65-3
0.723

View
CNC(=O)CNCc1ccc(Cl)cc1NC(=O)Nc1cncc2cc(F)ccc12

BEN-DND-a88ffd65-1
0.626

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-d7944b10-3
0.518

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-6479a3a9-1
0.518

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CC1

EDJ-MED-7889e8da-2
0.504

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CC1

EDJ-MED-be9e6f63-2
0.504

View
CNC(=O)c1ccc(Cl)cc1NC(=O)Nc1cncc2cc(F)ccc12

BEN-DND-a88ffd65-4
0.500

View
C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-19
0.496

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3[C@](F)(C(=O)Nc3cncc4cc(F)ccc34)C2)CC1

PET-UNK-6da3dcd8-20
0.483

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CCC1

ALP-POS-6f6ae286-4
0.479

View
N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-bb8a3193-7
0.477

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CCOCC1

ALP-POS-d7944b10-9
0.475

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3cc[nH]c23)CC1

ALP-POS-6479a3a9-5
0.470

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-18
0.468

View
CS(=O)(=O)c1ccc2cncc(NC(=O)Cc3cc(Cl)ccc3CNS(=O)(=O)CC3(C#N)CC3)c2c1

ALP-POS-6479a3a9-4
0.466

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CCS(=O)(=O)CC1

ALP-POS-d7944b10-11
0.458

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CN(S(=O)(=O)CC2(Cl)CC2)Cc2ccc(Cl)cc21

PET-UNK-ff046148-2
0.430

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)ccc12

JIN-POS-6dc588a4-11
0.422

View
N#CC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3c2CCCC3)CC1

ALP-POS-bb8a3193-1
0.417

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-03fd2068-4
0.414

View
CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-ff046148-4
0.410

View
C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-11
0.408

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-ff046148-3
0.408

View
N#CCN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-1
0.407

View
N#CCN1CC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-c671f938-5
0.407

View
CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc21

EDG-MED-b8f93667-5
0.403

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)C1

ALP-POS-6f6ae286-6
0.403

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@H](C(=O)Nc3cncc4cc(F)ccc34)C2)C1

BEN-DND-f06bfa8e-3
0.403

View
CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDG-MED-b8f93667-3
0.402

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](F)(C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-6da3dcd8-12
0.402

View
CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC2COC2)S(=O)(=O)c2ccc(Cl)cc21

EDG-MED-b8f93667-7
0.400

View
CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-ede277f6-1
0.398

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)ccc34)C2)CS(=O)(=O)C1

EDJ-MED-ede277f6-10
0.398

View
CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NCC#N)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-5
0.398

View
C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-13
0.398

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-03fd2068-9
0.397

View
C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)N2CC(C#N)C2)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-16
0.395

View
N#CC1CN(S(=O)(=O)N2Cc3ccc(Cl)cc3[C@](F)(C(=O)Nc3cncc4cc(F)ccc34)C2)C1

PET-UNK-6da3dcd8-17
0.394

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-7889e8da-6
0.394

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-378a25ea-9
0.394

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-0186a59b-1
0.393

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

ALP-POS-6f6ae286-5
0.393

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(F)ccc23)C1

BEN-DND-f06bfa8e-2
0.393

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-7889e8da-1
0.393

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(Cl)ccc34)C2)CC1

EDJ-MED-be9e6f63-4
0.393

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(Cl)ccc34)C2)CC1

EDJ-MED-7889e8da-4
0.393

View
O=C(Nc1cncc2cc(F)ccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-b7309adf-1
0.391

View
O=C(Nc1cncc2cc(F)ccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-86c60949-1
0.391

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-5
0.391

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(S(N)(=O)=O)ccc34)C2)CC1

EDJ-MED-378a25ea-11
0.391

View
CN(Cc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12)S(=O)(=O)CC1(C#N)CC1

ALP-POS-bb8a3193-6
0.390

View
CN1C[C@@](F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

PET-UNK-407a74a5-9
0.390

View
C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-407a74a5-10
0.390

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-5
0.389

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

MAT-POS-b4d6b7fc-9
0.389

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

MAT-POS-81ae2990-9
0.389

View
N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(F)ccc23)C1

EDJ-MED-ede277f6-4
0.389

View
C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(C)C(=O)c2ccc(Cl)cc21

PET-UNK-407a74a5-14
0.388

View
O=C(Nc1cncc2cc(F)ccc12)[C@]1(F)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-407a74a5-16
0.388

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1e13ef09-1
0.388

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-14
0.388

View
O=C(Nc1cncc2cc(F)ccc12)[C@]1(F)CCOc2ccc(Cl)cc21

PET-UNK-407a74a5-15
0.388

View
CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDJ-MED-3bfd841e-1
0.387

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-5
0.387

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-6f6ae286-2
0.387

View
C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-407a74a5-11
0.387

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(NS(=O)(=O)C5CC5)ccc34)C2)CC1

MAT-POS-22373164-4
0.386

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCOc2ccc(Cl)cc21

PET-UNK-03fd2068-1
0.386

View
CN(C)S(=O)(=O)N1Cc2ccc(Cl)cc2[C@](F)(C(=O)Nc2cncc3cc(F)ccc23)C1

PET-UNK-6da3dcd8-14
0.385

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(NC(=O)C5CC5)ccc34)C2)CC1

EDJ-MED-378a25ea-18
0.385

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-9
0.384

View
COC1(CS(=O)(=O)NCc2ccc(Cl)cc2CC(=O)Nc2cncc3ccccc23)CC1

ALP-POS-d7944b10-5
0.383

View
O=C(Nc1cncc2cc(F)ccc12)N1CCS(=O)(=O)c2ccc(Cl)cc21

BEN-DND-a88ffd65-6
0.383

View
CCS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

MAT-POS-22373164-2
0.382

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(=O)(=O)N2CC(C#N)C2)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-15
0.382

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-5
0.380

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-13
0.380

View
[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-bcc8fd08-3
0.380

View
O=C1NC[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

PET-UNK-7279c968-5
0.379

View
O=C1NCC(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

ALP-POS-6f6ae286-1
0.379

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-11
0.379

View
COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

ALP-POS-6f6ae286-3
0.378

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2ccc(Cl)cc21

PET-UNK-5d7c542f-1
0.378

View
COCCN1CC(C)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDG-MED-b8f93667-1
0.378

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3[C@H](C(=O)Nc3cncc4ccccc34)C2)CC1

PET-UNK-2337ec19-1
0.378

View
N#CC1(CS(=O)(=O)N2Cc3c(F)cc(Cl)cc3C(C(=O)Nc3cncc4ccccc34)C2)CC1

PET-UNK-2337ec19-3
0.378

View
CS(=O)(=O)Nc1ccc2c(NC(=O)[C@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

MAT-POS-c7726e07-7
0.377

View
CS(=O)(=O)Nc1ccc2c(NC(=O)[C@@H]3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

MAT-POS-c7726e07-8
0.377

View
COc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-be9e6f63-1
0.377

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-378a25ea-25
0.377

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-be9e6f63-3
0.377

View
O=C(Nc1cncc2cc(F)ccc12)[C@]1(F)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-407a74a5-17
0.376

View
O=C(Nc1cncc2cc(F)ccc12)C12CC(C1)Oc1ccc(Cl)cc12

EDJ-MED-c3ea9889-6
0.376

View
O=C1NC[C@@](F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc21

PET-UNK-407a74a5-18
0.376

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-8
0.375

View
C#C[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-407a74a5-12
0.375

View
CNC(=O)c1ccc2c(NC(=O)C3CN(S(=O)(=O)CC4(C#N)CC4)Cc4ccc(Cl)cc43)cncc2c1

EDJ-MED-378a25ea-1
0.374

View
CNC(=O)CN1CC(F)(C(=O)Nc2cncc3cc(F)ccc23)c2cc(Cl)ccc2C1=O

JOH-UNI-06d7cc04-1
0.373

View
[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-bcc8fd08-6
0.373

View
N#CC1(CS(=O)(=O)NCc2cc(Cl)c(Cl)cc2CC(=O)Nc2cncc3c2CCCC3)CC1

ALP-POS-bb8a3193-2
0.372

View

Discussion:

Contributor: Benjamin Perry, DNDi - Wed, 07 Jul 2021 13:54:00 +0000