Molecule Details

MAT-POS-83f73d0a-3 View Submission
CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O
MW: 415.08
Fraction sp3: 0.2
HBA: 4
HBD: 1
Rotatable Bonds: 2
TPSA: 79.37
cLogP: 3.42
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated haloaromatics

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

PET-UNK-1abb40f2-4

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

PET-UNK-1abb40f2-3

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

PET-UNK-1abb40f2-1

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

PET-UNK-1abb40f2-2

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

PET-UNK-5ad1c31a-8

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

PET-UNK-5ad1c31a-6

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

PET-UNK-5ad1c31a-4

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

PET-UNK-5ad1c31a-1

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

PET-UNK-5ad1c31a-12

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

PET-UNK-5ad1c31a-10

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

PET-UNK-5ad1c31a-7

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

PET-UNK-5ad1c31a-5

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

PET-UNK-5ad1c31a-3

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

PET-UNK-5ad1c31a-2

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CC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-5ad1c31a-11

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

PET-UNK-5ad1c31a-9

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

MAT-POS-83f73d0a-4
0.759

View
COCCN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

LUO-POS-e3baa4d7-1
0.739

View
COCCN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MAT-POS-c88128cb-3
0.739

View
CC1(C(=O)Nc2cncc3ccccc23)CN(CCC#N)S(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-6
0.739

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

EDG-MED-b8f93667-3
0.739

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

MAT-POS-e119ab4f-5
0.733

View
CNC(=O)CN1C[C@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

LUO-POS-868e8996-1
0.733

View
CNC(=O)CN1C[C@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MIK-ENA-e76e31f3-1
0.733

View
CNC(=O)CN1C[C@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MIK-ENA-f5fe7855-1
0.733

View
CNC(=O)CN1C[C@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MIK-ENA-d22671f7-1
0.733

View
CNC(=O)CN1C[C@@](C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

LUO-POS-868e8996-2
0.733

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

MAT-POS-c88128cb-4
0.725

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

PET-UNK-5ad1c31a-6
0.717

View
CC1(C(=O)Nc2cncc3ccccc23)CN(CC#N)S(=O)(=O)c2ccc(Cl)cc21

PET-UNK-5ad1c31a-11
0.717

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

PET-UNK-5ad1c31a-5
0.717

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

PET-UNK-5ad1c31a-12
0.717

View
CC1(C(=O)Nc2cncc3ccccc23)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc21

LUO-POS-66f38ea0-1
0.717

View
CC1(C(=O)Nc2cncc3ccccc23)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-5
0.717

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

PET-UNK-1abb40f2-2
0.708

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

PET-UNK-1abb40f2-4
0.708

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

EDG-MED-b8f93667-4
0.703

View
CC1(C(=O)Nc2cncc3ccccc23)CN(CC2COC2)S(=O)(=O)c2ccc(Cl)cc21

LUO-POS-3b937086-1
0.695

View
CC1(C(=O)Nc2cncc3ccccc23)CN(CC2COC2)S(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-8
0.695

View
CC(C)(C#N)CN1CC(C)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2S1(=O)=O

MAT-POS-c88128cb-7
0.680

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

ALP-POS-1cbc2fae-1
0.663

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

MAT-POS-806462de-1
0.663

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

MAT-POS-806462de-2
0.663

View
CC1(C(=O)Nc2cncc3ccccc23)CN(CC2CCOCC2)S(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-9
0.660

View
CC1(C(=O)Nc2cncc3ccccc23)CN(CC2CCS(=O)(=O)CC2)S(=O)(=O)c2ccc(Cl)cc21

MAT-POS-c88128cb-10
0.660

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

EDJ-MED-70ab3faf-1
0.652

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

MAT-UNK-28cf4d29-1
0.579

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

ALP-POS-e266d783-2
0.579

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

MAT-POS-89bd6af1-3
0.579

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

PET-UNK-022eab87-2
0.570

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

MIC-UNK-54748b58-2
0.569

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

EDJ-MED-c3ea9889-2
0.566

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

LUO-POS-c9faae85-1
0.564

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

PET-UNK-5ad1c31a-4
0.563

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

PET-UNK-5ad1c31a-9
0.563

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

PET-UNK-5ad1c31a-3
0.563

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

PET-UNK-5ad1c31a-10
0.563

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

PET-UNK-1abb40f2-1
0.562

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

PET-UNK-1abb40f2-3
0.562

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

LUO-POS-868e8996-5
0.554

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

LUO-POS-868e8996-6
0.554

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

MAT-POS-853c0ffa-2
0.554

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

EDJ-MED-43f8f7d6-5
0.554

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

ALP-POS-e266d783-1
0.554

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

MAT-POS-2e8b2191-5
0.553

View
CC1(C(=O)Nc2cncc3ccccc23)CNc2ccc(Cl)cc21

EDJ-MED-2f867453-1
0.548

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

EDJ-MED-3bfd841e-1
0.548

View
CC1(C(=O)Nc2cncc3ccccc23)CC(=O)Oc2ccc(Cl)cc21

MAT-POS-2e8b2191-4
0.547

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

EDG-MED-b8f93667-1
0.547

View
CCC1(C(=O)Nc2cncc3ccccc23)CNS(=O)(=O)c2ccc(Cl)cc21

ALP-POS-1cbc2fae-2
0.546

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

EDJ-MED-e4b030d8-13
0.543

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

BEN-DND-a7517465-4
0.543

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

MAT-POS-8e4737f4-1
0.543

View
CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21

DAR-DIA-6a508060-10
0.543

View
CC1(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2CNS1(=O)=O

LUO-POS-433ce175-1
0.543

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

MAT-POS-22e8b45a-2
0.542

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

RAL-THA-176e263b-4
0.542

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

PET-UNK-407a74a5-6
0.542

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

EDJ-MED-211392e3-1
0.541

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

MIC-UNK-ea4eb352-1
0.541

View
CN(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](C)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-757f8bc8-8
0.539

View
CC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

MAT-POS-89bd6af1-1
0.538

View
CC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

ALP-POS-c56c1477-4
0.538

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

EDG-MED-b8f93667-5
0.538

View
CCc1ccc2c(NC(=O)C3(C)CN(CC(=O)NC)S(=O)(=O)c4ccc(Cl)cc43)cncc2c1

EDJ-MED-c3ea9889-1
0.533

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

RAL-THA-a9c31980-7
0.533

View
CC1(C(=O)Nc2cncc3ccccc23)NCCc2ccc(Cl)cc21

MAT-POS-fb82b63d-2
0.532

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

PET-UNK-6e612674-6
0.531

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

PET-UNK-6e612674-14
0.531

View
COCCS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](C)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-757f8bc8-7
0.529

View
C[C@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2ccc(Cl)cc21

EDJ-MED-9e38fd34-2
0.527

View
CC1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2ccc(Cl)cc21

EDJ-MED-9e38fd34-1
0.527

View
C[C@@]1(C(=O)Nc2cncc3ccccc23)C(=O)Nc2ccc(Cl)cc21

EDJ-MED-9e38fd34-3
0.527

View
CC1(C)COc2ccc(Cl)cc2[C@]1(C)C(=O)Nc1cncc2ccccc12

DAR-DIA-0d514e7d-30
0.526

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

EDG-MED-b8f93667-6
0.523

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

EDJ-MED-c3ea9889-3
0.523

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

EDG-MED-b8f93667-2
0.523

View
CC(C)(C#N)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](C)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-757f8bc8-5
0.519

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

EDJ-MED-b2a1399d-4
0.519

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

EDG-MED-b8f93667-7
0.519

View
CC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

MAT-POS-64942dd0-4
0.515

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

PET-UNK-6e612674-13
0.515

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

PET-UNK-6e612674-5
0.515

View
COC(C)(C)CS(=O)(=O)N1Cc2ccc(Cl)cc2[C@](C)(C(=O)Nc2cncc3ccccc23)C1

PET-UNK-757f8bc8-6
0.514

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

EDJ-MED-b2a1399d-2
0.514

View
COC1(CS(=O)(=O)N2Cc3ccc(Cl)cc3C(C)(C(=O)Nc3cncc4ccccc34)C2)CC1

EDJ-MED-82bd779b-1
0.514

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

EDJ-MED-b2a1399d-3
0.514

View
CC1(C(=O)Nc2cncc3ccccc23)C(=O)COc2ccc(Cl)cc21

VLA-UCB-1dbca3b4-14
0.510

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

EDJ-MED-e4b030d8-1
0.510

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

ALP-POS-a577c8a2-2
0.510

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

PET-UNK-c0891748-3
0.510

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

PET-UNK-407a74a5-1
0.510

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

PET-UNK-c0891748-9
0.510

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

MAT-POS-c88128cb-12
0.510

View
CNC(=O)C(C)(C)N1CC(C)(C(=O)Nc2cncc3cc(S(C)(=O)=O)ccc23)c2cc(Cl)ccc2S1(=O)=O

EDJ-MED-b2a1399d-1
0.509

View
CN1C(=O)CC(O)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc21

MAT-POS-f9802937-2
0.505

View

Discussion:

Contributor: Matt Robinson, PostEra - Thu, 30 Sep 2021 13:22:26 +0000