2-(2-chloro-6-fluorophenyl)-5-(4,6-dimethoxypyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine

ID: ALA3403753

Chembl Id: CHEMBL3403753

PubChem CID: 90184724

Max Phase: Preclinical

Molecular Formula: C20H15ClFN3O2

Molecular Weight: 383.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cnc3[nH]c(-c4c(F)cccc4Cl)cc3c2)cn1

Standard InChI:  InChI=1S/C20H15ClFN3O2/c1-26-17-8-18(27-2)23-10-13(17)12-6-11-7-16(25-20(11)24-9-12)19-14(21)4-3-5-15(19)22/h3-10H,1-2H3,(H,24,25)

Standard InChI Key:  LGHQYQBHWZQKIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403753

   2-(2-chloro-6-fluorophenyl)-5-(4,6-dimethoxypyridin-3-yl)-1H-pyrrolo[2,3-b]pyridine

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: 383.81

Molecular Weight (Monoisotopic): 383.0837

AlogP: 5.10

#Rotatable Bonds: 4

Polar Surface Area: 60.03

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.25

CX Basic pKa: 4.00

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.05

References

1. Esteve C, González J, Gual S, Vidal L, Alzina S, Sentellas S, Jover I, Horrillo R, De Alba J, Miralpeix M, Tarrasón G, Vidal B..  (2015)  Discovery of 7-azaindole derivatives as potent Orai inhibitors showing efficacy in a preclinical model of asthma.,  25  (6): [PMID:25690784] [10.1016/j.bmcl.2015.01.063]

Source

Source(1):

• Scientific Literature