Molecule Details

PET-UNK-b78139fa-16 View Submission
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)c2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CO[C@@]1(C(=O)Nc2cncc3ccc(F)cc23)CS(=O)(=O)c2ccc(Cl)cc21
MW: 420.03
Fraction sp3: 0.16
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 85.36
cLogP: 3.3
Covalent Warhead: ✔️
Covalent Fragment: ✗

Activated haloaromatics

COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-ea4eb352-1

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

PET-UNK-022eab87-1

View
COc1cc2cncc(NC(=O)Cc3cccc(Cl)c3)c2cn1

PET-UNK-f4e47ebd-2

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

PET-UNK-022eab87-2

View
Cn1ncc2cncc(NC(=O)Cc3cccc(Cl)c3)c21

RUB-POS-1325a9ea-14

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

MIC-UNK-91acba05-3

View
COc1cc2c(NC(=O)Cc3cccc(Cl)c3)cncc2cn1

PET-UNK-f4e47ebd-1

View

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

PET-UNK-4b4f2bb7-6
0.776

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

PET-UNK-b78139fa-15
0.771

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

PET-UNK-022eab87-2
0.768

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

PET-UNK-b78139fa-14
0.753

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

PET-UNK-b78139fa-17
0.718

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-18
0.686

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

PET-UNK-b78139fa-11
0.685

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

PET-UNK-1b92fa34-6
0.667

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

PET-UNK-b78139fa-12
0.656

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

MAT-POS-ec6d90b7-4
0.620

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

EDJ-MED-611d11e7-4
0.620

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

MAT-POS-a5ef2d74-2
0.620

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

PET-UNK-7bb24635-1
0.615

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

PET-UNK-1b92fa34-8
0.611

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-13
0.604

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

PET-UNK-4b4f2bb7-7
0.600

View
COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21

MIC-UNK-ea4eb352-1
0.596

View
COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-211392e3-1
0.596

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

PET-UNK-4b4f2bb7-5
0.594

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

ALP-POS-6f6ae286-2
0.594

View
CO[C@@]1(C(=O)Nc2cncc3cnn(C)c23)CS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b78139fa-10
0.591

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

MAT-POS-c88128cb-12
0.579

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

PET-UNK-9bf1291a-2
0.573

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

EDJ-MED-923a35c2-5
0.571

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

EDJ-MED-841e0cf0-3
0.571

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

EDJ-MED-670ad2ee-3
0.571

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

PET-UNK-7bb24635-2
0.570

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

PET-UNK-09a29654-4
0.563

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

PET-UNK-4b4f2bb7-8
0.557

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

PET-UNK-1abb40f2-1
0.552

View
COC1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-1abb40f2-3
0.552

View
CO[C@@]1(C(=O)Nc2cncc3cnc(N(C)C)cc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-7bb24635-3
0.550

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

PET-UNK-b566c0b0-8
0.549

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

PET-UNK-6e612674-1
0.545

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

PET-UNK-6e612674-9
0.545

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

PET-UNK-03fd2068-7
0.541

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

PET-UNK-9bf1291a-4
0.539

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

PET-UNK-4b4f2bb7-2
0.535

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

PET-UNK-09a29654-5
0.533

View
CO[C@@]1(C(=O)Nc2cncc3cnccc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-9
0.531

View
CO[C@@]1(C(=O)Nc2cncc3oncc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ab76d8f6-3
0.531

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

PET-UNK-c0891748-3
0.531

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

PET-UNK-c0891748-9
0.531

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

PET-UNK-ab76d8f6-1
0.529

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-1abb40f2-2
0.525

View
COC1(C(=O)Nc2cncc3ccccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-1abb40f2-4
0.525

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

PET-UNK-03fd2068-10
0.524

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

PET-UNK-bcc8fd08-2
0.520

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

PET-UNK-6e612674-5
0.520

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

PET-UNK-6e612674-13
0.520

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

PET-UNK-09a29654-6
0.519

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

PET-UNK-4b4f2bb7-3
0.510

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

PET-UNK-1b92fa34-5
0.505

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

PET-UNK-b566c0b0-2
0.505

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

PET-UNK-bcc8fd08-5
0.505

View
COCCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ad758083-5
0.505

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

PET-UNK-6e612674-2
0.500

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

EDJ-MED-211392e3-2
0.500

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

PET-UNK-b566c0b0-1
0.500

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

MIC-UNK-54748b58-2
0.500

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

PET-UNK-6e612674-10
0.500

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-5ad1c31a-3
0.495

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

PET-UNK-5ad1c31a-9
0.495

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

EDJ-MED-b2a1399d-3
0.491

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

PET-UNK-49566573-3
0.491

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

PET-UNK-329a9ce9-5
0.491

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

PET-UNK-ee8352fa-1
0.490

View
CO[C@@]1(C(=O)Nc2cncc3sccc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ab76d8f6-6
0.490

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

PET-UNK-2c6614b6-6
0.490

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

PET-UNK-329a9ce9-6
0.486

View
COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-9
0.485

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

ALF-EVA-82cf4849-4
0.485

View
CO[C@@]1(C(=O)Nc2cncc3sncc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ab76d8f6-2
0.485

View
CO[C@@]1(C(=O)Nc2cncc3occc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-b38839dc-30
0.485

View
CO[C@@]1(C(=O)Nc2cncc3cnsc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ab76d8f6-4
0.485

View
CO[C@@]1(C(=O)Nc2cncc3cnoc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-ab76d8f6-5
0.485

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

PET-UNK-b78139fa-7
0.485

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

EDJ-MED-211392e3-3
0.481

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

PET-UNK-5ad1c31a-4
0.481

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

PET-UNK-5ad1c31a-10
0.481

View
CS(=O)(=O)CCO[C@@]1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-0d6841fa-5
0.477

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

ALP-POS-93b3621f-3
0.476

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

MAT-POS-96f51285-1
0.476

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

MAT-POS-24589f88-1
0.476

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

EDJ-MED-611d11e7-7
0.476

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

PET-UNK-6e612674-6
0.475

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

PET-UNK-6e612674-14
0.475

View
CC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-70ab3faf-1
0.475

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

MAT-POS-96f51285-2
0.471

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

EDJ-MED-611d11e7-1
0.471

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

PET-UNK-1b92fa34-7
0.471

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

PET-UNK-b566c0b0-6
0.471

View
CO[C@@]1(C(=O)Nc2cncc3ccn(C)c23)CCS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-4b4f2bb7-4
0.471

View
COC1(C(=O)Nc2cncc3cc(NS(C)(=O)=O)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

PET-UNK-6e612674-12
0.467

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

ALF-EVA-82cf4849-11
0.467

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

PET-UNK-6e612674-4
0.467

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

PET-UNK-fe31e24a-4
0.467

View
COC1(C(=O)Nc2cncc3ccccc23)CCS(=O)(=O)c2cc(Cl)c(Cl)cc21

MIC-UNK-ea4eb352-5
0.465

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

PET-UNK-29afea89-2
0.465

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

EDJ-MED-d08626de-2
0.465

View

Discussion:

Contributor: Peter Kenny - Mon, 10 May 2021 01:35:42 +0000