2-Methylsulfonyl-5-[2-cyclopentyl-1-(1H-imidazo[4,5-b]pyridin-2-yl)ethyl]chlorobenzene

ID: ALA3765635

Chembl Id: CHEMBL3765635

PubChem CID: 127038536

Max Phase: Preclinical

Molecular Formula: C20H22ClN3O2S

Molecular Weight: 403.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(C(CC2CCCC2)c2nc3ncccc3[nH]2)cc1Cl

Standard InChI:  InChI=1S/C20H22ClN3O2S/c1-27(25,26)18-9-8-14(12-16(18)21)15(11-13-5-2-3-6-13)19-23-17-7-4-10-22-20(17)24-19/h4,7-10,12-13,15H,2-3,5-6,11H2,1H3,(H,22,23,24)

Standard InChI Key:  MLDNEBSJFNQGOY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765635

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 403.94

Molecular Weight (Monoisotopic): 403.1121

AlogP: 4.73

#Rotatable Bonds: 5

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.49

CX Basic pKa: 3.41

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -1.02

References

1. Paczal A, Bálint B, Wéber C, Szabó ZB, Ondi L, Theret I, De Ceuninck F, Bernard C, Ktorza A, Perron-Sierra F, Kotschy A..  (2016)  Structure-Activity Relationship of Azaindole-Based Glucokinase Activators.,  59  (2): [PMID:26685731] [10.1021/acs.jmedchem.5b01594]

Source

Source(1):

• Scientific Literature