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

ID: ALA3403751

Chembl Id: CHEMBL3403751

PubChem CID: 75202944

Max Phase: Preclinical

Molecular Formula: C20H15ClFN3O

Molecular Weight: 367.81

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H15ClFN3O/c1-11-6-18(26-2)23-10-14(11)13-7-12-8-17(25-20(12)24-9-13)19-15(21)4-3-5-16(19)22/h3-10H,1-2H3,(H,24,25)

Standard InChI Key:  LKTNVFPJFKZIFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3403751

   2-(2-chloro-6-fluorophenyl)-5-(6-methoxy-4-methylpyridin-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: 367.81

Molecular Weight (Monoisotopic): 367.0888

AlogP: 5.40

#Rotatable Bonds: 3

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.40

CX Basic pKa: 3.42

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.20

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