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

ID: ALA3765270

Chembl Id: CHEMBL3765270

PubChem CID: 127039539

Max Phase: Preclinical

Molecular Formula: C21H21ClN2OS

Molecular Weight: 384.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[S+]([O-])c1ccc(/C(=C/C2CCCC2)c2cc3cccnc3[nH]2)cc1Cl

Standard InChI:  InChI=1S/C21H21ClN2OS/c1-26(25)20-9-8-15(12-18(20)22)17(11-14-5-2-3-6-14)19-13-16-7-4-10-23-21(16)24-19/h4,7-14H,2-3,5-6H2,1H3,(H,23,24)/b17-11-

Standard InChI Key:  OZSHJEACEPOWPT-BOPFTXTBSA-N

Alternative Forms

1. Parent:

   

   ALA3765270

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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: 384.93

Molecular Weight (Monoisotopic): 384.1063

AlogP: 5.58

#Rotatable Bonds: 4

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:

CX Basic pKa: 3.29

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.40

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