Molecule Details

EDJ-MED-b1cef252-1 View Submission
CNC(=O)CN1Cc2ccc(Cl)cc2[C@](OC)(C(=O)Nc2cncc3ccccc23)C1
3-aminopyridine-like Check Availability on Manifold
Molecular Properties
SMILES:
CNC(=O)CN1Cc2ccc(Cl)cc2[C@](OC)(C(=O)Nc2cncc3ccccc23)C1
MW: 438.15
Fraction sp3: 0.26
HBA: 5
HBD: 2
Rotatable Bonds: 5
TPSA: 83.56
cLogP: 2.93
Covalent Warhead: ✗
Covalent Fragment: ✗

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

MAT-POS-83a7b0a0-2

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

MAT-POS-83a7b0a0-1

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

MAT-POS-83a7b0a0-1
1.000

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

MAT-POS-89bd6af1-4
1.000

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

PET-UNK-9bf1291a-5
0.758

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

PET-UNK-9bf1291a-3
0.722

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

ALP-POS-e266d783-2
0.703

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

MAT-UNK-28cf4d29-1
0.703

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

MAT-POS-89bd6af1-3
0.703

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

PET-UNK-9bf1291a-1
0.699

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

ALP-POS-5290f14d-1
0.699

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

MIC-UNK-ea4eb352-2
0.699

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

EDJ-MED-cf877e1d-2
0.670

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

PET-UNK-88d26eaf-1
0.670

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

PET-UNK-757f8bc8-3
0.667

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

PET-UNK-9b23ef84-12
0.660

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

PET-UNK-757f8bc8-4
0.660

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

PET-UNK-9b23ef84-4
0.644

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

PET-UNK-9b23ef84-8
0.644

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

PET-UNK-757f8bc8-2
0.641

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

PET-UNK-757f8bc8-1
0.635

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

EDJ-MED-015fb6b4-1
0.634

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

MIC-UNK-54748b58-2
0.634

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

MAT-POS-89bd6af1-2
0.629

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

PET-UNK-6da3dcd8-8
0.629

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

EDJ-MED-b1cef252-2
0.629

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

MAT-POS-83a7b0a0-2
0.629

View
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-13
0.618

View
CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-14
0.618

View
CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(F)c2C1=O

DAR-DIA-9f765dc6-15
0.618

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

PET-UNK-9bf1291a-4
0.614

View
CO[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)N2CC(C#N)C2)Cc2ccc(Cl)cc21

PET-UNK-6da3dcd8-5
0.613

View
CNC(=O)CN1C[C@@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-17
0.608

View
CNC(=O)CN1C[C@](OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-18
0.608

View
CNC(=O)CN1CC(OC)(C(=O)Nc2cncc3ccccc23)c2cc(Cl)cc(Cl)c2C1=O

DAR-DIA-9f765dc6-16
0.608

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

MAR-UCB-6ab2ec87-3
0.606

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

PET-UNK-1b92fa34-5
0.598

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

PET-UNK-ad758083-1
0.592

View
C#CCOC1(C(=O)Nc2cncc3ccccc23)CN(S(=O)(=O)NC)Cc2ccc(Cl)cc21

EDJ-MED-e9a22d5d-2
0.590

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

PET-UNK-1abb40f2-4
0.586

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

PET-UNK-1abb40f2-2
0.586

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

PET-UNK-4d432d33-3
0.577

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

PET-UNK-4d432d33-7
0.577

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

PET-UNK-9b23ef84-1
0.574

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

PET-UNK-0d6841fa-1
0.571

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

PET-UNK-ad758083-2
0.570

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

PET-UNK-9bf1291a-2
0.570

View
[2H]C([2H])([2H])O[C@@]1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2ccc(Cl)cc21

PET-UNK-bcc8fd08-4
0.567

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

PET-UNK-5ad1c31a-4
0.566

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

PET-UNK-5ad1c31a-10
0.566

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

BEN-DND-a02b439d-12
0.566

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

PET-UNK-4d432d33-8
0.562

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

PET-UNK-4d432d33-4
0.562

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

MAT-POS-f9802937-1
0.560

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

PET-UNK-022eab87-2
0.557

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

EDJ-MED-d08626de-2
0.556

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

PET-UNK-29afea89-2
0.556

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

EDJ-MED-d08626de-1
0.556

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

EDG-MED-0e5afe9d-3
0.556

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

EDJ-MED-841e0cf0-3
0.553

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

EDJ-MED-670ad2ee-3
0.553

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

EDJ-MED-923a35c2-5
0.553

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

EDJ-MED-841e0cf0-2
0.552

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

EDJ-MED-670ad2ee-2
0.552

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(F)c(Cl)cc21

MIC-UNK-ea4eb352-10
0.552

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

PET-UNK-5ad1c31a-3
0.551

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

PET-UNK-5ad1c31a-9
0.551

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

MAT-POS-c7771779-2
0.550

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

MAT-POS-89e65850-2
0.550

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

MAT-POS-89e65850-1
0.550

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

MAT-POS-d8472c4f-3
0.550

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

MIC-UNK-ea4eb352-3
0.550

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

EDJ-MED-670ad2ee-1
0.549

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

EDJ-MED-841e0cf0-1
0.549

View
COC1(C(=O)Nc2cncc3ccccc23)CN(S(C)(=O)=O)Cc2cc(Cl)c(Cl)cc21

MIC-UNK-ea4eb352-6
0.549

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

PET-UNK-757f8bc8-7
0.547

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

PET-UNK-0d6841fa-2
0.545

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

MIC-UNK-ea4eb352-4
0.545

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

MIC-UNK-ea4eb352-1
0.545

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

EDJ-MED-211392e3-1
0.545

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

PET-UNK-c0891748-9
0.545

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

PET-UNK-c0891748-3
0.545

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

PET-UNK-c0891748-5
0.545

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

PET-UNK-c0891748-11
0.545

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

PET-UNK-0d6841fa-7
0.543

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

FRA-DIA-6238d354-1
0.543

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

EDJ-MED-923a35c2-1
0.543

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

PET-UNK-c65ea24c-13
0.543

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

PET-UNK-f360ae44-6
0.541

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

PET-UNK-f360ae44-14
0.541

View
CNC(=O)CN1C(=O)c2ccc(Cl)cc2C(OC)(C(=O)Nc2cncc3ccccc23)C1=O

MIC-UNK-e8d6fb58-2
0.538

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

PET-UNK-03fd2068-9
0.538

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

PET-UNK-f360ae44-5
0.536

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

PET-UNK-f360ae44-13
0.536

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

PET-UNK-1abb40f2-1
0.535

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

PET-UNK-1abb40f2-3
0.535

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

PET-UNK-c65ea24c-1
0.533

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

PET-UNK-b566c0b0-8
0.533

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

PET-UNK-7955f415-1
0.533

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

PET-UNK-7955f415-3
0.533

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

ALP-POS-f1807566-3
0.529

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

PET-UNK-f4e47ebd-24
0.529

View

Discussion:

Contributor: Ed J Griffen, MedChemica Ltd - Fri, 06 Aug 2021 13:42:33 +0000