ID: ALA2424861

Max Phase: Preclinical

Molecular Formula: C20H18FN3O5

Molecular Weight: 399.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)n(CCOC(=O)CNC(=O)c2ccc(F)cc2)c(=O)c2ccccc21

Standard InChI:  InChI=1S/C20H18FN3O5/c1-23-16-5-3-2-4-15(16)19(27)24(20(23)28)10-11-29-17(25)12-22-18(26)13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3,(H,22,26)

Standard InChI Key:  ZZTLMZNLLNTFNV-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: 399.38

Molecular Weight (Monoisotopic): 399.1230

AlogP: 0.81

#Rotatable Bonds: 6

Polar Surface Area: 99.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.48

CX LogD: 1.48

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.62

Np Likeness Score: -1.57

References

1. Ji Q, Yang D, Deng Q, Ge Z, Yuan L.  (2013)  Design, synthesis, and evaluation of novel 1-methyl-3-substituted quinazoline-2,4-dione derivatives as antimicrobial agents,  [10.1007/s00044-013-0813-z]

2. Khan I, Ibrar A, Ahmed W, Saeed A..  (2015)  Synthetic approaches, functionalization and therapeutic potential of quinazoline and quinazolinone skeletons: the advances continue.,  90  [PMID:25461317] [10.1016/j.ejmech.2014.10.084]

Source

Source(1):

• Scientific Literature