ID: ALA4128266

Max Phase: Preclinical

Molecular Formula: C21H19N5O

Molecular Weight: 357.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1

Standard InChI:  InChI=1S/C21H19N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h4,7-10,12-14H,1-3,5-6H2,(H,23,24)/b7-4+

Standard InChI Key:  UUVPPNMLZDVPOR-QPJJXVBHSA-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: 357.42

Molecular Weight (Monoisotopic): 357.1590

AlogP: 5.21

#Rotatable Bonds: 3

Polar Surface Area: 83.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.03

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -0.54

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