2-(2-chloro-6-fluorophenyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridine

ID: ALA3403744

Chembl Id: CHEMBL3403744

Cas Number: 1443684-50-1

PubChem CID: 71603470

Max Phase: Preclinical

Molecular Formula: C18H11ClF4N4

Molecular Weight: 394.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(C(F)(F)F)cc1-c1cnc2[nH]c(-c3c(F)cccc3Cl)cc2c1

Standard InChI:  InChI=1S/C18H11ClF4N4/c1-27-14(7-15(26-27)18(21,22)23)10-5-9-6-13(25-17(9)24-8-10)16-11(19)3-2-4-12(16)20/h2-8H,1H3,(H,24,25)

Standard InChI Key:  LSFUYJPMJGSAKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403744

   2-(2-Chloro-6-fluoro-phenyl)-5-(2-methyl-5-trifluoromethyl-2H-pyrazol-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: 394.76

Molecular Weight (Monoisotopic): 394.0608

AlogP: 5.44

#Rotatable Bonds: 2

Polar Surface Area: 46.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.30

CX Basic pKa: 2.54

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: -1.45

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