ID: ALA4448450

Max Phase: Preclinical

Molecular Formula: C24H17ClN4O

Molecular Weight: 412.88

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc(/C=N/NC(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1

Standard InChI:  InChI=1S/C24H17ClN4O/c25-20-11-9-19(10-12-20)15-29-16-22(21-3-1-2-4-23(21)29)24(30)28-27-14-18-7-5-17(13-26)6-8-18/h1-12,14,16H,15H2,(H,28,30)/b27-14+

Standard InChI Key:  QFILWQMENLVEBA-MZJWZYIUSA-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: 412.88

Molecular Weight (Monoisotopic): 412.1091

AlogP: 4.98

#Rotatable Bonds: 5

Polar Surface Area: 70.18

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.86

CX Basic pKa: 1.55

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -2.03

References

1. Ju Z, Su M, Hong J, La Kim E, Moon HR, Chung HY, Kim S, Jung JH..  (2019)  Design of balanced COX inhibitors based on anti-inflammatory and/or COX-2 inhibitory ascidian metabolites.,  180  [PMID:31301566] [10.1016/j.ejmech.2019.07.016]

Source

Source(1):

• Scientific Literature