Molecule Details

PET-UNK-1abb40f2-4 View Submission
COC1(C(=O)Nc2cncc3ccccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
COC1(C(=O)Nc2cncc3ccccc23)CN(C)S(=O)(=O)c2ccc(Cl)cc21
MW: 431.07
Fraction sp3: 0.2
HBA: 5
HBD: 1
Rotatable Bonds: 3
TPSA: 88.6
cLogP: 3.0
Covalent Warhead: ✗
Covalent Fragment: ✗

Activated haloaromatics

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

MIC-UNK-ea4eb352-1

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

ALP-POS-a577c8a2-1

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

ALP-POS-1cbc2fae-1

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

MAT-POS-83f73d0a-3

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

ALP-POS-a577c8a2-2

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

PET-UNK-1abb40f2-4
1.000

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

PET-UNK-6e612674-6
0.770

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

PET-UNK-6e612674-14
0.770

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

PET-UNK-6e612674-5
0.739

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

PET-UNK-6e612674-13
0.739

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

MIC-UNK-54748b58-2
0.726

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

PET-UNK-5ad1c31a-3
0.719

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

PET-UNK-5ad1c31a-4
0.719

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

PET-UNK-5ad1c31a-9
0.719

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

PET-UNK-5ad1c31a-10
0.719

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

MAT-POS-83f73d0a-3
0.708

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

PET-UNK-6e612674-7
0.705

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

PET-UNK-6e612674-15
0.705

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

PET-UNK-6e612674-16
0.701

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

PET-UNK-6e612674-8
0.701

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

PET-UNK-022eab87-2
0.685

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

PET-UNK-1abb40f2-1
0.656

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

PET-UNK-1abb40f2-3
0.656

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

EDJ-MED-211392e3-1
0.649

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

MIC-UNK-ea4eb352-1
0.649

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

MAT-POS-c88128cb-3
0.624

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

LUO-POS-e3baa4d7-1
0.624

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

PET-UNK-c0891748-3
0.615

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

PET-UNK-c0891748-9
0.615

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

PET-UNK-9bf1291a-3
0.604

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

MAT-POS-c88128cb-6
0.592

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-1
0.589

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COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccon2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-9
0.589

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

MAT-POS-83a7b0a0-1
0.586

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

MAT-POS-89bd6af1-4
0.586

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

MAT-POS-83f73d0a-4
0.586

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

EDJ-MED-b1cef252-1
0.586

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

PET-UNK-9bf1291a-1
0.586

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

MIC-UNK-ea4eb352-2
0.586

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

ALP-POS-5290f14d-1
0.586

View
C#CCN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-3
0.583

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

PET-UNK-4d432d33-4
0.583

View
C#CCN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O

PET-UNK-4d432d33-7
0.583

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

PET-UNK-4d432d33-8
0.583

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

MAT-POS-f9802937-1
0.582

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

MAR-UCB-6ab2ec87-3
0.579

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

EDG-MED-0e5afe9d-3
0.577

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

EDJ-MED-d08626de-1
0.577

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

PET-UNK-29afea89-2
0.577

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

EDJ-MED-d08626de-2
0.577

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

EDJ-MED-015fb6b4-1
0.577

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

PET-UNK-9bf1291a-5
0.574

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

BEN-DND-a02b439d-12
0.571

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

PET-UNK-1b92fa34-5
0.571

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2nnco2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-4
0.571

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COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21

MAT-POS-89e65850-1
0.571

View
COC1(C(=O)Nc2cncc3ccccc23)CC(=O)Nc2ccc(Cl)cc21

MAT-POS-c7771779-2
0.571

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

MIK-ENA-f5fe7855-1
0.569

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

MIK-ENA-d22671f7-1
0.569

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

MAT-POS-e119ab4f-5
0.569

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

MIK-ENA-e76e31f3-1
0.569

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

LUO-POS-868e8996-1
0.569

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

LUO-POS-868e8996-2
0.569

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

PET-UNK-ad758083-5
0.567

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

PET-UNK-c0891748-11
0.566

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

PET-UNK-c0891748-5
0.566

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

EDJ-MED-cf877e1d-2
0.563

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

PET-UNK-88d26eaf-1
0.563

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

MAT-POS-c88128cb-4
0.563

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

MIC-UNK-ea4eb352-5
0.561

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-6
0.560

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COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ncco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-14
0.560

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-8
0.560

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccccn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-16
0.560

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

PET-UNK-5ad1c31a-5
0.558

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

LUO-POS-66f38ea0-1
0.558

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

MAT-POS-c88128cb-5
0.558

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

PET-UNK-5ad1c31a-6
0.558

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

PET-UNK-5ad1c31a-12
0.558

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

PET-UNK-5ad1c31a-11
0.558

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

EDJ-MED-70ab3faf-1
0.557

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

LUO-POS-3b937086-1
0.557

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

MAT-POS-c88128cb-8
0.557

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncno2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-8
0.557

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(c2ncon2)Cc2ccc(Cl)cc21

PET-UNK-9b23ef84-12
0.557

View
COC1=Nc2ccc(Cl)cc2C(OC)(C(=O)Nc2cncc3ccccc23)C1

MAT-POS-89e65850-2
0.556

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COC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21

MAT-POS-d8472c4f-3
0.556

View
COC1(C(=O)Nc2cncc3ccccc23)CCNc2ccc(Cl)cc21

MIC-UNK-ea4eb352-3
0.556

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CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-3
0.555

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COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nnco2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-11
0.555

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-13
0.555

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2cccnn2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-5
0.555

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

MIC-UNK-ea4eb352-4
0.551

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

ALP-POS-f1807566-3
0.550

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-2
0.550

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COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2ccno2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-10
0.550

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

PET-UNK-757f8bc8-3
0.547

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

MAT-POS-c88128cb-7
0.546

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-8
0.545

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-7
0.545

View
COC1(C(=O)Nc2cncc3ccccc23)CN(Cc2nccs2)C(=O)c2ccc(Cl)cc21

PET-UNK-f360ae44-15
0.545

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

EDJ-MED-b1cef252-2
0.545

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

MAT-POS-83a7b0a0-2
0.545

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)CC2(C#N)CC2)Cc2ccc(Cl)cc21

MAT-POS-89bd6af1-2
0.545

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

PET-UNK-757f8bc8-4
0.542

View

Discussion:

Contributor: Peter Kenny - Fri, 29 Oct 2021 22:56:04 +0000