ID: ALA4638373

Max Phase: Preclinical

Molecular Formula: C17H12N2OS

Molecular Weight: 292.36

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1/C(=C\c2c[nH]c3ncccc23)CSc2ccccc21

Standard InChI:  InChI=1S/C17H12N2OS/c20-16-12(10-21-15-6-2-1-4-14(15)16)8-11-9-19-17-13(11)5-3-7-18-17/h1-9H,10H2,(H,18,19)/b12-8-

Standard InChI Key:  XJDMDNVSHBCBLV-WQLSENKSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 292.36

Molecular Weight (Monoisotopic): 292.0670

AlogP: 3.93

#Rotatable Bonds: 1

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.28

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -0.81

References

1. Qhobosheane MA, Legoabe LJ, Josselin B, Bach S, Ruchaud S, Petzer JP, Beteck RM..  (2020)  Synthesis and evaluation of 7-azaindole derivatives bearing benzocycloalkanone motifs as protein kinase inhibitors.,  28  (11): [PMID:32284225] [10.1016/j.bmc.2020.115468]

Source

Source(1):

• Scientific Literature