Molecule Details

EDJ-MED-9537a89a-3 View Submission
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O
MW: 510.03
Fraction sp3: 0.19
HBA: 5
HBD: 2
Rotatable Bonds: 4
TPSA: 108.47
cLogP: 3.15
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated haloaromatics

CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O

EDJ-MED-9537a89a-2
0.844

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O)NC1COC1

EDJ-MED-9537a89a-1
0.792

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MIC-UNK-54748b58-1
0.673

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O

EDJ-MED-75baa495-3
0.598

View
O=C(Nc1cncc2cc(F)cc(Cl)c12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-f9b78f78-6
0.588

View
O=C(Nc1cncc2cc(F)cc(Cl)c12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-94fddcec-2
0.573

View
CC(C)(C)NC(=O)CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O

EDJ-MED-75baa495-2
0.540

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(F)cc2S1(=O)=O

MIC-UNK-54748b58-4
0.536

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)c(Cl)cc2S1(=O)=O

MIC-UNK-54748b58-3
0.509

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-0186a59b-4
0.500

View
O=C(CN1CC(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O)NC1COC1

EDJ-MED-75baa495-1
0.496

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)cc(Cl)c34)C2)CC1

MAT-POS-81ae2990-2
0.487

View
O=C(Nc1cncc2ccccc12)C1CN(Cc2ncc[nH]2)S(=O)(=O)c2ccc(Cl)cc21

ALP-POS-a577c8a2-3
0.487

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O

EDJ-MED-0186a59b-8
0.487

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O

MIK-ENA-5d9157e9-3
0.487

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2C1=O

MIK-ENA-5d9157e9-4
0.487

View
N#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-1
0.487

View
C#CCN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-2
0.487

View
C#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-8
0.487

View
N#CCN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

PET-UNK-5ad1c31a-7
0.487

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)cc(Cl)c34)C2)CC1

MAT-POS-81ae2990-5
0.479

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cc(F)cc(Cl)c34)C2)CC1

MAT-POS-81ae2990-8
0.471

View
O=C(Nc1cncc2cccc(Cl)c12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-f9b78f78-3
0.464

View
CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

ALP-POS-a577c8a2-2
0.464

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Br)c23)C1

MIC-UNK-51049f1a-4
0.449

View
O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(F)cc(Cl)c12

EDJ-MED-c5ca5386-1
0.446

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(C(F)F)c23)C1

MIC-UNK-51049f1a-3
0.443

View
O=C(Nc1cncc2cccc(Cl)c12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-94fddcec-3
0.441

View
CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O

EDJ-MED-c3ea9889-4
0.437

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(Br)c23)c2cc(Cl)ccc2C1=O

MIC-UNK-51049f1a-2
0.437

View
CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cccc(Cl)c23)c2cc(Cl)ccc2S1(=O)=O

MAT-POS-666635d5-1
0.437

View
CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O

MAT-POS-853c0ffa-4
0.434

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(C(F)F)c23)c2cc(Cl)ccc2C1=O

MIC-UNK-51049f1a-1
0.434

View
CNC(=O)CN1CC(C)(C(=O)Nc2cncc3cc(F)cc(Cl)c23)c2cc(Cl)ccc2C1=O

MAT-POS-a334828f-2
0.434

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cccc(C)c23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-3
0.433

View
N#CCNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-ede277f6-5
0.431

View
O=C(CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1)NC1CC1

EDJ-MED-ede277f6-9
0.423

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(C)c23)C1

MAT-POS-13080fc6-5
0.419

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

MAT-POS-c7726e07-4
0.417

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(F)cc23)c2cc(Cl)ccc2C1=O

MAT-POS-e119ab4f-2
0.417

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

MAT-POS-c7726e07-3
0.417

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(S(C)(=O)=O)cc(C)c23)C1

MAT-POS-13080fc6-6
0.416

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(F)c23)c2cc(Cl)ccc2C1=O

JOH-UNI-d2a12aa9-1
0.414

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

EDJ-MED-7889e8da-1
0.410

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

BEN-DND-f06bfa8e-2
0.410

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

EDJ-MED-0186a59b-1
0.410

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

ALP-POS-6f6ae286-5
0.410

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(C)c23)c2cc(Cl)ccc2C1=O

MAT-POS-13080fc6-2
0.408

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-8293a91a-5
0.407

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-4223bc15-23
0.407

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccccc23)C1

MAT-POS-8293a91a-4
0.407

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(S(C)(=O)=O)cc(C)c23)c2cc(Cl)ccc2C1=O

MAT-POS-13080fc6-4
0.405

View
COc1cc(Cl)c2c(NC(=O)C3CCOc4ccc(Cl)cc43)cncc2c1

ALF-EVA-ced740bd-2
0.402

View
CNC(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)C1

PET-UNK-c6bcc80b-2
0.402

View
CNC(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)C1

PET-UNK-c6bcc80b-9
0.402

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

EDJ-MED-0186a59b-5
0.398

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

MAT-POS-c7726e07-2
0.398

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

MAT-POS-c7726e07-1
0.398

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

MAT-POS-e119ab4f-1
0.398

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)c(OC)c23)c2cc(Cl)ccc2C1=O

JOH-UNI-d2a12aa9-3
0.397

View
O=C(Nc1cncc2cccc(Cl)c12)[C@@H]1CCOc2ccc(Cl)cc21

BEN-DND-a7517465-3
0.395

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

EDJ-MED-7889e8da-3
0.392

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-2
0.392

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

EDJ-MED-0186a59b-2
0.392

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

EDJ-MED-015fb6b4-2
0.392

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-a54ce14d-3
0.392

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

MAT-POS-acfe5bae-2
0.392

View
O=C(Nc1cncc2cc(F)cc(F)c12)C1CCOc2ccc(Cl)cc21

MIC-UNK-7574fcc6-2
0.389

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CS(=O)(=O)C1

EDJ-MED-ede277f6-11
0.388

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(F)c23)C1

EDJ-MED-d1555997-1
0.387

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-7
0.386

View
CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-81ae2990-1
0.386

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-3
0.385

View
CNC(=O)CN1CC(C(=O)Nc2cncc3cc(NS(C)(=O)=O)c(F)cc23)c2cc(Cl)ccc2C1=O

PET-UNK-c6bcc80b-10
0.385

View
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MIC-UNK-54748b58-2
0.384

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

EDJ-MED-3bfd841e-1
0.381

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

EDJ-MED-0186a59b-6
0.380

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

LUO-POS-edefcc0e-1
0.380

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

LUO-POS-74179f4f-1
0.380

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-81ae2990-4
0.380

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-6
0.379

View
CN(C)C(=O)CN1Cc2ccc(Cl)cc2[C@H](C(=O)Nc2cncc3ccc(F)cc23)C1

EDJ-MED-009f762b-5
0.379

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

MAT-POS-97ec4bd1-3
0.378

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1(C)C

MAT-POS-2e8b2191-7
0.377

View
CNC(=O)CN1CC(C(=O)Nc2cnccc2C(F)(F)F)c2cc(Cl)ccc2C1=O

EDJ-MED-343bb62d-1
0.377

View
CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(CN)c23)C1

ROB-CAM-4c532489-1
0.375

View
CN(CCC#N)S(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3cccc(Cl)c23)C1

EDJ-MED-ede277f6-3
0.374

View
CNC(=O)CN1C[C@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-8
0.374

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-7
0.374

View
CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-9
0.374

View
O=C(Nc1cncc2cc(F)c(F)cc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-6
0.374

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-ce467fd5-1
0.373

View
CNC(=O)CN1CC(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)c2cc(Cl)ccc2C1=O

EDJ-MED-827e7cb4-3
0.373

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

MAT-POS-2e8b2191-10
0.372

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-81ae2990-7
0.372

View
N#CC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C(=O)Nc3cncc4cccc(Cl)c34)C2)CC1

MAT-POS-b4d6b7fc-8
0.372

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

ALP-POS-1460fd94-1
0.372

View
O=C(Nc1cncc2ccccc12)C1CN(CC(F)F)Cc2ccc(Cl)cc21

MIC-UNK-482af05e-2
0.372

View
CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

EDJ-MED-fa7708b3-1
0.371

View
CNS(=O)(=O)CN1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

RAL-THA-ee48ba5f-1
0.371

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Tue, 14 Sep 2021 12:37:34 +0000