2-Methanesulfonyl-5-[2-cyclopentyl-1-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1-hydroxyethyl]-chlorobenzene

ID: ALA3765330

Chembl Id: CHEMBL3765330

PubChem CID: 127041532

Max Phase: Preclinical

Molecular Formula: C21H23ClN2O3S

Molecular Weight: 418.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(C(O)(CC2CCCC2)c2cc3cccnc3[nH]2)cc1Cl

Standard InChI:  InChI=1S/C21H23ClN2O3S/c1-28(26,27)18-9-8-16(12-17(18)22)21(25,13-14-5-2-3-6-14)19-11-15-7-4-10-23-20(15)24-19/h4,7-12,14,25H,2-3,5-6,13H2,1H3,(H,23,24)

Standard InChI Key:  FMSQUGVLINIZDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765330

   ---

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: 418.95

Molecular Weight (Monoisotopic): 418.1118

AlogP: 4.44

#Rotatable Bonds: 5

Polar Surface Area: 83.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.92

CX Basic pKa: 3.26

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.93

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