ID: ALA563079

Max Phase: Preclinical

Molecular Formula: C32H25ClN2O5

Molecular Weight: 553.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(OC/C=C/Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccc(Cl)cc32)cc1

Standard InChI:  InChI=1S/C32H25ClN2O5/c33-25-15-18-27-28(21-25)34(19-7-8-20-40-26-16-13-24(14-17-26)31(37)38)32(39)35(30(27)36)29(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,21,29H,19-20H2,(H,37,38)/b8-7+

Standard InChI Key:  VWXKUHBUBXZWML-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: 553.01

Molecular Weight (Monoisotopic): 552.1452

AlogP: 5.79

#Rotatable Bonds: 9

Polar Surface Area: 90.53

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.36

CX Basic pKa:

CX LogP: 6.78

CX LogD: 3.86

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -0.61

References

1. Kirincich SJ, Xiang J, Green N, Tam S, Yang HY, Shim J, Shen MW, Clark JD, McKew JC..  (2009)  Benzhydrylquinazolinediones: novel cytosolic phospholipase A2alpha inhibitors with improved physicochemical properties.,  17  (13): [PMID:19482480] [10.1016/j.bmc.2009.05.027]

Source

Source(1):

• Scientific Literature