Molecule Details

PET-UNK-407a74a5-16 View Submission
O=C(Nc1cncc2cc(F)ccc12)[C@]1(F)CCS(=O)(=O)c2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
O=C(Nc1cncc2cc(F)ccc12)[C@]1(F)CCS(=O)(=O)c2ccc(Cl)cc21
MW: 422.03
Fraction sp3: 0.16
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 76.13
cLogP: 4.01
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated haloaromatics

O=C1NCC(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MIC-UNK-91acba05-1

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O=C(Nc1cncc2ccccc12)[C@@H]1CCOc2ccc(Cl)cc21

MAT-POS-b3e365b9-1

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

PET-UNK-1b92fa34-1

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

EDJ-MED-b7309adf-1

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

PET-UNK-29afea89-1

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

MIC-UNK-91acba05-3

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

JIN-POS-6dc588a4-11

View

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

PET-UNK-407a74a5-6
0.744

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

ALP-POS-6f6ae286-2
0.660

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

PET-UNK-407a74a5-11
0.660

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

PET-UNK-4b4f2bb7-5
0.660

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

PET-UNK-407a74a5-15
0.634

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

PET-UNK-b78139fa-14
0.617

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

PET-UNK-407a74a5-17
0.583

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CC1(C(=O)Nc2cncc3cc(F)ccc23)CNS(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-13
0.571

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

PET-UNK-407a74a5-18
0.567

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

EDG-MED-b8f93667-3
0.566

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

PET-UNK-6da3dcd8-12
0.550

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

PET-UNK-6e612674-9
0.545

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

PET-UNK-6e612674-1
0.545

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

PET-UNK-407a74a5-9
0.535

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

PET-UNK-6e612674-13
0.534

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

PET-UNK-6e612674-5
0.534

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

MAT-POS-86c60949-1
0.525

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

EDJ-MED-b7309adf-1
0.525

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

PET-UNK-2c6614b6-5
0.525

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

EDJ-MED-3bfd841e-1
0.523

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CC1(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)CCS(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-70ab3faf-2
0.520

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

BEN-DND-a88ffd65-6
0.515

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

EDG-MED-b8f93667-5
0.514

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

PET-UNK-b78139fa-5
0.510

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

PET-UNK-6da3dcd8-14
0.509

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

EDG-MED-b8f93667-1
0.509

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

EDG-MED-b8f93667-7
0.509

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

EDJ-MED-70ab3faf-1
0.505

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

EDJ-MED-c3ea9889-6
0.505

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

ALP-POS-6f6ae286-3
0.505

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

PET-UNK-5d7c542f-1
0.505

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

PET-UNK-6da3dcd8-17
0.500

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

PET-UNK-ab76d8f6-1
0.500

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

PET-UNK-b566c0b0-1
0.500

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

PET-UNK-407a74a5-12
0.500

View
CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NC2CC2)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-6
0.496

View
CN(c1ccc2c(NC(=O)C3(C)CCS(=O)(=O)c4ccc(Cl)cc43)cncc2c1)S(C)(=O)=O

EDJ-MED-70ab3faf-3
0.495

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

PET-UNK-4b4f2bb7-6
0.495

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

EDJ-MED-dac03e7f-5
0.491

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

EDJ-MED-dac03e7f-8
0.491

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

JOH-UNI-06d7cc04-1
0.491

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

PET-UNK-407a74a5-10
0.490

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

PET-UNK-4b4f2bb7-7
0.490

View
CC1(C(=O)Nc2cncc3cc(F)ccc23)CN(CC(=O)NC2COC2)S(=O)(=O)c2ccc(Cl)cc21

EDJ-MED-dac03e7f-7
0.487

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

EDJ-MED-211392e3-2
0.486

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

PET-UNK-f9b7ae87-5
0.486

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

PET-UNK-6da3dcd8-20
0.482

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

PET-UNK-407a74a5-13
0.481

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

PET-UNK-bcc8fd08-3
0.477

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

JOH-UNI-06346b80-1
0.474

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COC1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-20
0.472

View
CO[C@@]1(C(=O)Nc2cncc3cc(F)ccc23)CCOc2c(F)cc(Cl)cc21

PET-UNK-81b485b5-6
0.472

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

PET-UNK-407a74a5-1
0.471

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

MIC-UNK-ea4eb352-1
0.471

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

EDJ-MED-211392e3-1
0.471

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

PET-UNK-4b4f2bb7-9
0.471

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

EDJ-MED-211392e3-3
0.468

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

PET-UNK-6da3dcd8-11
0.468

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

PET-UNK-03fd2068-9
0.468

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

BEN-DND-f06bfa8e-4
0.466

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

JIN-POS-6dc588a4-11
0.462

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

PET-UNK-1e13ef09-1
0.462

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

PET-UNK-407a74a5-14
0.459

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

PET-UNK-7bb24635-2
0.455

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

PET-UNK-4b4f2bb7-3
0.454

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

PET-UNK-bcc8fd08-6
0.451

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

PET-UNK-b78139fa-16
0.447

View
O=C(Nc1cncc2ccccc12)[C@]1(F)CCOc2ccc(Cl)cc21

PET-UNK-407a74a5-5
0.447

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

PET-UNK-03fd2068-8
0.444

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

PET-UNK-6da3dcd8-13
0.442

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

PET-UNK-b78139fa-15
0.442

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

BEN-DND-a88ffd65-4
0.439

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

PET-UNK-09a29654-5
0.439

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

PET-UNK-b566c0b0-9
0.439

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

PET-UNK-ad758083-5
0.438

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
0.437

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

PET-UNK-7bb24635-3
0.436

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

PET-UNK-6da3dcd8-15
0.433

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
0.427

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

PET-UNK-0d6841fa-5
0.426

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

PET-UNK-4b4f2bb7-8
0.426

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

PET-UNK-b78139fa-18
0.423

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

PET-UNK-022eab87-2
0.423

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

PET-UNK-03fd2068-4
0.422

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
0.421

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

PET-UNK-03fd2068-11
0.421

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

PET-UNK-03fd2068-1
0.419

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

PET-UNK-6da3dcd8-18
0.418

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

MAT-POS-c88128cb-12
0.417

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

PET-UNK-6e612674-10
0.415

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

PET-UNK-6e612674-2
0.415

View
CNC(=O)C1(N2CC(C)(C(=O)Nc3cncc4cc(S(C)(=O)=O)ccc34)c3cc(Cl)ccc3S2(=O)=O)CC1

EDJ-MED-b2a1399d-2
0.414

View
O=C(Nc1cncc2cc(F)ccc12)n1cnc(=O)c2ccc(Cl)cc21

BEN-DND-a88ffd65-5
0.413

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

PET-UNK-7279c968-5
0.411

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

ALP-POS-6f6ae286-1
0.411

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

PET-UNK-7bb24635-1
0.411

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

PET-UNK-4b4f2bb7-2
0.411

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

PET-UNK-4b4f2bb7-1
0.409

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

PET-UNK-ab76d8f6-6
0.407

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

PET-UNK-6e612674-6
0.407

View

Discussion:

Contributor: Peter Kenny - Sat, 10 Jul 2021 16:43:47 +0000