ID: ALA555745

Max Phase: Preclinical

Molecular Formula: C32H25N3O7

Molecular Weight: 563.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(OC/C=C/Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccc([N+](=O)[O-])cc32)cc1

Standard InChI:  InChI=1S/C32H25N3O7/c36-30-27-18-15-25(35(40)41)21-28(27)33(19-7-8-20-42-26-16-13-24(14-17-26)31(37)38)32(39)34(30)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:  XWZCMMXNWINUFL-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: 563.57

Molecular Weight (Monoisotopic): 563.1693

AlogP: 5.04

#Rotatable Bonds: 10

Polar Surface Area: 133.67

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.36

CX Basic pKa:

CX LogP: 6.11

CX LogD: 3.19

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: -0.72

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