ID: ALA2424865

Max Phase: Preclinical

Molecular Formula: C21H21N3O6

Molecular Weight: 411.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)NCC(=O)OCCn2c(=O)c3ccccc3n(C)c2=O)cc1

Standard InChI:  InChI=1S/C21H21N3O6/c1-23-17-6-4-3-5-16(17)20(27)24(21(23)28)11-12-30-18(25)13-22-19(26)14-7-9-15(29-2)10-8-14/h3-10H,11-13H2,1-2H3,(H,22,26)

Standard InChI Key:  WZOKNTOZQVOZQE-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: 411.41

Molecular Weight (Monoisotopic): 411.1430

AlogP: 0.68

#Rotatable Bonds: 7

Polar Surface Area: 108.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.18

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.27

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