ID: ALA2062843

Max Phase: Preclinical

Molecular Formula: C23H15Cl2N3O3

Molecular Weight: 452.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(/C=C/c2ccccc2)c1N1CN=C2Oc3c(Cl)cc(Cl)cc3C=C2C1=O

Standard InChI:  InChI=1S/C23H15Cl2N3O3/c1-13-20(19(31-27-13)8-7-14-5-3-2-4-6-14)28-12-26-22-17(23(28)29)10-15-9-16(24)11-18(25)21(15)30-22/h2-11H,12H2,1H3/b8-7+

Standard InChI Key:  PLZYDLRCQQVWSR-BQYQJAHWSA-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: 452.30

Molecular Weight (Monoisotopic): 451.0490

AlogP: 5.64

#Rotatable Bonds: 3

Polar Surface Area: 67.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.65

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -0.60

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