ID: ALA553702

Max Phase: Preclinical

Molecular Formula: C33H28N2O6

Molecular Weight: 548.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)n(C/C=C/COc3ccc(C(=O)O)cc3)c2c1

Standard InChI:  InChI=1S/C33H28N2O6/c1-40-27-18-19-28-29(22-27)34(20-8-9-21-41-26-16-14-25(15-17-26)32(37)38)33(39)35(31(28)36)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-19,22,30H,20-21H2,1H3,(H,37,38)/b9-8+

Standard InChI Key:  FUNJNMYYSNZGQH-CMDGGOBGSA-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: 548.60

Molecular Weight (Monoisotopic): 548.1947

AlogP: 5.14

#Rotatable Bonds: 10

Polar Surface Area: 99.76

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.36

CX Basic pKa:

CX LogP: 6.01

CX LogD: 3.09

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -0.41

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