ID: ALA2062847

Max Phase: Preclinical

Molecular Formula: C24H19N3O4

Molecular Weight: 413.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)C=C1C(=O)N(c3c(C)noc3/C=C/c3ccccc3)CN=C1O2

Standard InChI:  InChI=1S/C24H19N3O4/c1-15-22(21(31-26-15)10-8-16-6-4-3-5-7-16)27-14-25-23-19(24(27)28)13-17-12-18(29-2)9-11-20(17)30-23/h3-13H,14H2,1-2H3/b10-8+

Standard InChI Key:  IZAGBHIGALHVGC-CSKARUKUSA-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: 413.43

Molecular Weight (Monoisotopic): 413.1376

AlogP: 4.34

#Rotatable Bonds: 4

Polar Surface Area: 77.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.70

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -0.27

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