Molecule Details

EDJ-MED-94fddcec-2 View Submission
O=C(Nc1cncc2cc(F)cc(Cl)c12)C1CCS(=O)(=O)c2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2cc(F)cc(Cl)c12)C1CCS(=O)(=O)c2ccc(Cl)cc21
MW: 438.0
Fraction sp3: 0.16
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 76.13
cLogP: 4.58
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated haloaromatics

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

PET-UNK-2c6614b6-5

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

EDJ-MED-94fddcec-3
0.762

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

PET-UNK-2c6614b6-6
0.682

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

PET-UNK-2c6614b6-7
0.656

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

EDJ-MED-f9b78f78-6
0.648

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

MAT-POS-86c60949-1
0.648

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

PET-UNK-2c6614b6-5
0.648

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

EDJ-MED-b7309adf-1
0.648

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-91acba05-3
0.629

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-66a736cf-1
0.629

View
O=C(Nc1cncc2ccccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-14
0.629

View
O=C(Nc1cncc2ccccc12)[C@H]1CCS(=O)(=O)c2ccc(Cl)cc21

LUO-POS-868e8996-13
0.629

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

BEN-DND-f06bfa8e-5
0.618

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

EDJ-MED-b7309adf-2
0.618

View
CN(C)c1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1

PET-UNK-7bb24635-4
0.611

View
O=C(Nc1cncc2cnccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-9
0.604

View
Cn1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c21

PET-UNK-2c6614b6-4
0.602

View
CN(C)c1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-7bb24635-5
0.598

View
O=C(Nc1cncc2cnoc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-13
0.598

View
CS(=O)(=O)c1ccc2cncc(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-93390d0c-1
0.594

View
COc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-16
0.592

View
O=C(Nc1cncc2ccncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-2c6614b6-8
0.591

View
O=C(Nc1cncc2cnsc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-14
0.585

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

BEN-DND-0ac71396-1
0.583

View
COc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1Cl

PET-UNK-b38839dc-17
0.582

View
CN(c1ccc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1)S(C)(=O)=O

PET-UNK-09a29654-1
0.574

View
CS(=O)(=O)Nc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F

PET-UNK-09a29654-2
0.574

View
Cn1ncc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c21

PET-UNK-2c6614b6-1
0.573

View
CN(c1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cc1F)S(C)(=O)=O

PET-UNK-09a29654-3
0.573

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

EDJ-MED-9537a89a-3
0.573

View
COc1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-2c6614b6-2
0.571

View
COc1cc2cncc(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)c2cn1

PET-UNK-2c6614b6-3
0.571

View
CN(C)c1cc2c(NC(=O)[C@@H]3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-7bb24635-6
0.571

View
CS(=O)(=O)Nc1ccc2cncc(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)c2c1

EDJ-MED-d9f3798e-3
0.570

View
COc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDG-MED-f9979214-2
0.567

View
COc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

ALP-POS-6f6ae286-7
0.567

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

BEN-DND-0ac71396-2
0.566

View
O=C(Nc1cncc2sncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-16
0.564

View
CS(=O)(=O)c1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-93390d0c-2
0.561

View
CS(=O)(=O)Nc1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDG-MED-f9979214-1
0.560

View
O=C(Nc1cncc2oncc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-15
0.558

View
O=C(Nc1cncc2sccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-7f7e354d-3
0.558

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

EDJ-MED-9537a89a-2
0.557

View
CN(c1ccc2c(NC(=O)C3CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O

EDJ-MED-94fddcec-1
0.549

View
O=C(Nc1cncc2occc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b38839dc-15
0.547

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

EDJ-MED-9537a89a-1
0.536

View
O=C(Nc1cnn2ccccc12)C1CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dd2a8363-2
0.515

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

EDJ-MED-75baa495-3
0.514

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

EDJ-MED-75baa495-2
0.500

View
Cc1cnsc1NC(=O)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-158bee2a-11
0.500

View
O=C(Nc1ncns1)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-158bee2a-12
0.500

View
O=C(Nc1ccns1)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-158bee2a-10
0.495

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

ALF-EVA-ced740bd-2
0.490

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

EDJ-MED-f9b78f78-3
0.490

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

PET-UNK-b78139fa-7
0.490

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

EDJ-MED-75baa495-1
0.482

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

MIC-UNK-7574fcc6-2
0.480

View
O=C(Nc1snc2ccccc12)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-158bee2a-9
0.474

View
O=C(Nc1cncc2cc(F)ccc12)[C@@H]1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

BEN-DND-f06bfa8e-4
0.471

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

BEN-DND-a7517465-3
0.470

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

MAT-POS-81ae2990-8
0.469

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

MAT-POS-81ae2990-2
0.460

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

PET-UNK-b78139fa-6
0.460

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

EDJ-MED-c5ca5386-1
0.457

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

PET-UNK-b78139fa-5
0.455

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

MAT-POS-81ae2990-5
0.452

View
N#CN(C(=O)[C@@H]1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-1
0.452

View
N#CN(C(=O)C1CCS(=O)(=O)c2ccc(Cl)cc21)c1cncc2ccccc12

PET-UNK-064639eb-4
0.452

View
O=C(Nc1cncc2ccccc12)C1CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

MIC-UNK-8758c41d-1
0.450

View
O=C(Nc1cncc2ccccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-022eab87-1
0.444

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

BEN-DND-a7517465-5
0.441

View
COc1c(Cl)ccc2cncc(NC(=O)C3CCOc4ccc(Cl)cc43)c12

ALF-EVA-ced740bd-1
0.425

View
O=C(Nc1cncc2cnoc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-21
0.422

View
Cn1ccc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c21

PET-UNK-b78139fa-4
0.417

View
O=C(Nc1cncc2ccncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-8
0.417

View
O=C(Nc1cncc2cnccc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-9
0.416

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

BEN-DND-a7517465-2
0.413

View
O=C(Nc1cncc2cnsc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-22
0.408

View
COc1cc2c(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)cncc2cn1

PET-UNK-b78139fa-2
0.407

View
COc1cc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c2cn1

PET-UNK-b78139fa-3
0.407

View
Cc1cccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c12

BEN-DND-a7517465-1
0.406

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-696356e4-1
0.404

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-1
0.404

View
O=C(Nc1cncc2ccc(F)cc12)[C@H]1CCOc2ccc(Cl)cc21

EDG-MED-5d232de5-2
0.404

View
O=C(Nc1cncc2ccc(F)cc12)C1CCOc2ccc(Cl)cc21

ALP-POS-ce760d3f-7
0.404

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-a577c8a2-1
0.400

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-e18764cb-2
0.400

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-af1eef35-3
0.400

View
O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

BEN-DND-d6f8d3c6-1
0.400

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

PET-UNK-03fd2068-1
0.396

View
Cn1ncc2cncc(NC(=O)[C@@H]3CS(=O)(=O)c4ccc(Cl)cc43)c21

PET-UNK-b78139fa-1
0.396

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

MIK-ENA-5d9157e9-3
0.395

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

MIK-ENA-5d9157e9-4
0.395

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

EDJ-MED-0186a59b-8
0.395

View
COc1cccc2cncc(NC(=O)[C@@H]3CCOc4ccc(Cl)cc43)c12

BEN-DND-a7517465-6
0.394

View
O=C(Nc1cncc2sncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-24
0.394

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

ALP-POS-a577c8a2-2
0.393

View
O=C(Nc1cncc2oncc12)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b1ef24dc-23
0.390

View
O=C(Nc1cncc2cc(Cl)ccc12)C1CNS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-f9b78f78-5
0.388

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

EDJ-MED-0186a59b-4
0.383

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

MAT-POS-853c0ffa-4
0.381

View

Discussion:

Contributor: Ed J Griffen, MedChemica Consultancy Ltd - Thu, 28 Oct 2021 16:56:02 +0000