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

ID: ALA3764029

Chembl Id: CHEMBL3764029

PubChem CID: 127042496

Max Phase: Preclinical

Molecular Formula: C21H20BrClN2O2S

Molecular Weight: 479.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(/C(=C\C2CCCC2)c2cc3cc(Br)cnc3[nH]2)cc1Cl

Standard InChI:  InChI=1S/C21H20BrClN2O2S/c1-28(26,27)20-7-6-14(10-18(20)23)17(8-13-4-2-3-5-13)19-11-15-9-16(22)12-24-21(15)25-19/h6-13H,2-5H2,1H3,(H,24,25)/b17-8+

Standard InChI Key:  GTDSCFUKQIPFKO-CAOOACKPSA-N

Alternative Forms

1. Parent:

   

   ALA3764029

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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: 479.83

Molecular Weight (Monoisotopic): 478.0117

AlogP: 6.00

#Rotatable Bonds: 4

Polar Surface Area: 62.82

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.43

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -0.97

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