Molecule Details

PET-UNK-1b92fa34-6 View Submission
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21
MW: 434.05
Fraction sp3: 0.2
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 85.36
cLogP: 3.44
Covalent Warhead: ✔️
Covalent Fragment: ✗

O=C(Nc1cncc2ccccc12)C1COCc2ccc(Cl)cc21

BEN-DND-f2e727cd-4

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O=C(Cc1cccc(Cl)c1)NC1CS(=O)(=O)Cc2ccccc21

RUB-POS-1325a9ea-21

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O=C(Nc1cncc2ccccc12)C1CNCc2ccc(Cl)cc21

BEN-DND-f2e727cd-5

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CS(=O)(=O)N1Cc2ccc(Cl)cc2C(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-dd3ad2b5-4

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-29afea89-2

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2cc(F)c(Cl)cc21

MAT-POS-a13804f0-3

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

MIC-UNK-91acba05-3

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O=C(Nc1cncc2ccccc12)[C@@H]1CNCc2ccc(Cl)cc21

MAT-POS-3ccb8ef6-1

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-5
0.779

View
CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-2
0.767

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-8
0.764

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

PET-UNK-b566c0b0-1
0.764

View
CO[C@@]1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-329a9ce9-5
0.742

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-329a9ce9-6
0.734

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-6
0.730

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-5
0.700

View
COc1cc2c(NC(=O)[C@]3(OC)CS(=O)(=O)Cc4ccc(Cl)cc43)cncc2cn1

PET-UNK-b566c0b0-3
0.699

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CO[C@@]1(C(=O)Nc2cncc3cc(F)c(NS(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-329a9ce9-7
0.698

View
COc1cc2cncc(NC(=O)[C@]3(OC)CS(=O)(=O)Cc4ccc(Cl)cc43)c2cn1

PET-UNK-b566c0b0-4
0.677

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)S(C)(=O)=O)cc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-329a9ce9-8
0.670

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-16
0.667

View
CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-ec6d90b7-4
0.628

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CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-4
0.628

View
COC1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

MAT-POS-a5ef2d74-2
0.628

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-8
0.621

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(C(C)=O)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-2
0.615

View
COC1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

EDJ-MED-923a35c2-5
0.612

View
CO[C@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

EDJ-MED-841e0cf0-3
0.612

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

EDJ-MED-670ad2ee-3
0.612

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-c761fc18-4
0.608

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-7
0.602

View
COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-0d6841fa-7
0.600

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-b566c0b0-8
0.588

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-6
0.582

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(CC#N)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-4
0.578

View
CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-0d6841fa-6
0.573

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[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-bcc8fd08-5
0.543

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CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-7
0.535

View
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

PET-UNK-03fd2068-10
0.533

View
O=C(Nc1cncc2ccccc12)[C@]1(F)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-407a74a5-7
0.515

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[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

PET-UNK-bcc8fd08-2
0.515

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(F)cc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-15
0.510

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CC1(C(=O)Nc2cncc3ccc(F)cc23)CNS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-12
0.510

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-022eab87-2
0.505

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CN(C)C(=O)CCO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21

PET-UNK-49566573-3
0.500

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

PET-UNK-b78139fa-14
0.500

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CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-1
0.500

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

PET-UNK-407a74a5-17
0.500

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-3
0.495

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COC1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Oc2ccc(Cl)cc21

PET-UNK-c0891748-9
0.495

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O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-1b92fa34-2
0.495

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COC1(C(=O)Nc2cncc3ccc(OC(F)F)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-11
0.491

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COC1(C(=O)Nc2cncc3ccc(C(F)(F)F)cc23)CCOc2ccc(Cl)cc21

ALP-POS-93b3621f-3
0.486

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COc1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-96f51285-1
0.486

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COc1ccc2cncc(NC(=O)[C@@]3(OC)CCOc4ccc(Cl)cc43)c2c1

MAT-POS-24589f88-1
0.486

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COc1ccc2cncc(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)c2c1

EDJ-MED-611d11e7-7
0.486

View
CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

FRA-DIA-6238d354-1
0.481

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COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

EDJ-MED-923a35c2-1
0.481

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

MAT-POS-96f51285-2
0.481

View
CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

EDJ-MED-611d11e7-1
0.481

View
COC1(C(=O)Nc2cncc3ccc(Cl)cc23)CCCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-4
0.481

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

PET-UNK-a7639856-1
0.477

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

PET-UNK-29afea89-2
0.476

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d08626de-2
0.476

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COC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDG-MED-0e5afe9d-3
0.476

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CO[C@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

EDJ-MED-d08626de-1
0.476

View
C#C[C@@]1(C(=O)Nc2cncc3ccccc23)CS(=O)(=O)Cc2ccc(Cl)cc21

PET-UNK-407a74a5-2
0.476

View
COC1(C(=O)Nc2cncc3ccc(C4COC4)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-13
0.473

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

ALP-POS-6f6ae286-3
0.472

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

PET-UNK-5d7c542f-1
0.472

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-1
0.472

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

MIC-UNK-ea4eb352-2
0.472

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

ALP-POS-5290f14d-1
0.472

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C(C)=O)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-3
0.471

View
CO[C@@]1(C(=O)Nc2cncc3ccncc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-17
0.471

View
COC1(C(=O)Nc2cncc3ccc(S(N)(=O)=O)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-8
0.468

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

PET-UNK-407a74a5-12
0.467

View
COC1(C(=O)Nc2cncc3ccc(OC4COC4)cc23)CCOc2ccc(Cl)cc21

ALF-EVA-82cf4849-12
0.464

View
COC1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-1
0.464

View
CNS(=O)(=O)c1ccc2cncc(NC(=O)C3(OC)CCOc4ccc(Cl)cc43)c2c1

EDG-MED-10fcb19e-3
0.464

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

PET-UNK-03fd2068-9
0.464

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-1
0.462

View
COC1(C(=O)Nc2cncc3ccccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-15
0.462

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)COc2ccc(Cl)cc21

MAR-UCB-6ab2ec87-3
0.461

View
CO[C@@]1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-12
0.459

View
COC1(C(=O)Nc2cncc3ccc(S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-26
0.459

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-7bb24635-1
0.459

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

MAT-POS-89bd6af1-4
0.458

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

EDJ-MED-b1cef252-1
0.458

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

MAT-POS-83a7b0a0-1
0.458

View
O=C(Nc1cncc2ccc(F)cc12)[C@@H]1CS(=O)(=O)Cc2cc(F)c(Cl)cc21

PET-UNK-1b92fa34-4
0.457

View
O=C(CCO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CCOc2ccc(Cl)cc21)N1CCC1

PET-UNK-49566573-4
0.457

View
COC1(C(=O)Nc2cncc3ccc(-c4cn[nH]c4)cc23)CCOc2ccc(Cl)cc21

EDG-MED-10fcb19e-5
0.455

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

EDJ-MED-cf877e1d-2
0.455

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N(C)C)Cc2ccc(Cl)cc21

PET-UNK-88d26eaf-1
0.455

View
COc1cc2c(NC(=O)[C@]3(OC)CCOc4ccc(Cl)cc43)cncc2cc1F

PET-UNK-b38839dc-19
0.454

View
CC1(C(=O)Nc2cncc3ccc(F)cc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

EDJ-MED-923a35c2-4
0.454

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

PET-UNK-b78139fa-11
0.453

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)N(C)c2ccc(Cl)cc21

MAT-POS-f9802937-1
0.453

View
COC1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-25
0.452

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)S(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-11
0.452

View
COC1(C(=O)Nc2cncc3ccccc23)CCSc2ccc(Cl)cc21

MIC-UNK-ea4eb352-4
0.452

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)Cc2ccc(Cl)cc21

PET-UNK-9bf1291a-5
0.450

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)c(N(C)C)cc23)CCOc2ccc(Cl)cc21

PET-UNK-ee8352fa-2
0.450

View
CO[C@@]1(C(=O)Nc2cncc3ccc(N(C)C)cc23)CNC(=O)c2ccc(Cl)cc21

PET-UNK-fe31e24a-4
0.450

View
CC1(C(=O)Nc2cncc3ccc(F)cc23)CN(CC(=O)NC2COC2)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-b2a1399d-3
0.449

View
CO[C@@]1(C(=O)Nc2cncc3ccc(NS(C)(=O)=O)cc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-9
0.447

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

PET-UNK-b566c0b0-9
0.447

View

Discussion:

Contributor: Peter Kenny - Tue, 30 Mar 2021 04:06:23 +0000