ID: ALA2062706

Max Phase: Preclinical

Molecular Formula: C24H18N4O2

Molecular Weight: 394.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(/C=C/c2ccccc2)c1-n1c(C)nc2nc3ccccc3cc2c1=O

Standard InChI:  InChI=1S/C24H18N4O2/c1-15-22(21(30-27-15)13-12-17-8-4-3-5-9-17)28-16(2)25-23-19(24(28)29)14-18-10-6-7-11-20(18)26-23/h3-14H,1-2H3/b13-12+

Standard InChI Key:  GOPJLLOVDXCFKA-OUKQBFOZSA-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: 394.43

Molecular Weight (Monoisotopic): 394.1430

AlogP: 4.71

#Rotatable Bonds: 3

Polar Surface Area: 73.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.61

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -0.83

References

1. Rajanarendar E, Nagi Reddy M, Rama Krishna S, Rama Murthy K, Reddy YN, Rajam MV..  (2012)  Design, synthesis, antimicrobial, anti-inflammatory and analgesic activity of novel isoxazolyl pyrimido[4,5-b]quinolines and isoxazolyl chromeno[2,3-d]pyrimidin-4-ones.,  55  [PMID:22846796] [10.1016/j.ejmech.2012.07.029]

Source

Source(1):

• Scientific Literature