ID: ALA4798695

Max Phase: Preclinical

Molecular Formula: C23H19N3O3

Molecular Weight: 385.42

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/C(=O)NC1Cc2ccccc2NC1=O)Nc1cccc2ccccc12

Standard InChI:  InChI=1S/C23H19N3O3/c27-21(24-19-11-5-8-15-6-1-3-9-17(15)19)12-13-22(28)25-20-14-16-7-2-4-10-18(16)26-23(20)29/h1-13,20H,14H2,(H,24,27)(H,25,28)(H,26,29)/b13-12+

Standard InChI Key:  NQCKQTOTGKZRMM-OUKQBFOZSA-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: 385.42

Molecular Weight (Monoisotopic): 385.1426

AlogP: 3.01

#Rotatable Bonds: 4

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.63

CX Basic pKa:

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -0.51

References

1. Li B,Shen Y,Wu H,Wu X,Yuan L,Ji Q.  (2020)  Design, synthesis and biological evaluation of novel 3,4-dihydro-2(1H)-quinolinone derivatives as potential chitin synthase inhibitors and antifungal agents.,  195  [PMID:32283299] [10.1016/j.ejmech.2020.112278]

Source

Source(1):

• Scientific Literature