ID: ALA4125719

Max Phase: Preclinical

Molecular Formula: C22H18N6O

Molecular Weight: 382.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CC(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1

Standard InChI:  InChI=1S/C22H18N6O/c23-11-14(12-24)10-16-6-7-19(29-16)22-27-18-13-26-21-17(8-9-25-21)20(18)28(22)15-4-2-1-3-5-15/h6-10,13,15H,1-5H2,(H,25,26)

Standard InChI Key:  GBYCPXROHVGSKM-UHFFFAOYSA-N

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

Properties

Molecular Weight: 382.43

Molecular Weight (Monoisotopic): 382.1542

AlogP: 5.11

#Rotatable Bonds: 3

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.02

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -0.97

References

1. Forster M, Chaikuad A, Dimitrov T, Döring E, Holstein J, Berger BT, Gehringer M, Ghoreschi K, Müller S, Knapp S, Laufer SA..  (2018)  Development, Optimization, and Structure-Activity Relationships of Covalent-Reversible JAK3 Inhibitors Based on a Tricyclic Imidazo[5,4- d]pyrrolo[2,3- b]pyridine Scaffold.,  61  (12): [PMID:29852068] [10.1021/acs.jmedchem.8b00571]

Source

Source(1):

• Scientific Literature