2-Methylsulfinyl-5-[2-cyclopentyl-1-(3-chloro-1H-pyrrolo[2,3-b]-pyridin-2-yl)ethyl]chlorobenzene

ID: ALA3763337

Chembl Id: CHEMBL3763337

PubChem CID: 127037884

Max Phase: Preclinical

Molecular Formula: C21H22Cl2N2OS

Molecular Weight: 421.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[S+]([O-])c1ccc(C(CC2CCCC2)c2[nH]c3ncccc3c2Cl)cc1Cl

Standard InChI:  InChI=1S/C21H22Cl2N2OS/c1-27(26)18-9-8-14(12-17(18)22)16(11-13-5-2-3-6-13)20-19(23)15-7-4-10-24-21(15)25-20/h4,7-10,12-13,16H,2-3,5-6,11H2,1H3,(H,24,25)

Standard InChI Key:  DKRAUWFHWZEQMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3763337

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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: 421.39

Molecular Weight (Monoisotopic): 420.0830

AlogP: 6.32

#Rotatable Bonds: 5

Polar Surface Area: 51.74

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.81

CX Basic pKa: 2.62

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -0.20

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