ID: ALA2062840

Max Phase: Preclinical

Molecular Formula: C25H19ClN4O3

Molecular Weight: 458.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/c2onc(C)c2-n2c(C)nc3nc4ccc(Cl)cc4cc3c2=O)cc1

Standard InChI:  InChI=1S/C25H19ClN4O3/c1-14-23(22(33-29-14)11-6-16-4-8-19(32-3)9-5-16)30-15(2)27-24-20(25(30)31)13-17-12-18(26)7-10-21(17)28-24/h4-13H,1-3H3/b11-6+

Standard InChI Key:  CFTRAMKBVARCIR-IZZDOVSWSA-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: 458.91

Molecular Weight (Monoisotopic): 458.1146

AlogP: 5.37

#Rotatable Bonds: 4

Polar Surface Area: 83.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.59

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -1.01

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