ID: ALA552704

Max Phase: Preclinical

Molecular Formula: C34H27N5O5

Molecular Weight: 585.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(OC/C=C/Cn2c(=O)n(C(c3ccccc3)c3ccccc3)c(=O)c3ccc(-n4cncn4)cc32)cc1

Standard InChI:  InChI=1S/C34H27N5O5/c40-32-29-18-15-27(38-23-35-22-36-38)21-30(29)37(19-7-8-20-44-28-16-13-26(14-17-28)33(41)42)34(43)39(32)31(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-18,21-23,31H,19-20H2,(H,41,42)/b8-7+

Standard InChI Key:  VEJRGNIFKIKVEQ-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: 585.62

Molecular Weight (Monoisotopic): 585.2012

AlogP: 4.72

#Rotatable Bonds: 10

Polar Surface Area: 121.24

Molecular Species: ACID

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.36

CX Basic pKa: 1.55

CX LogP: 5.57

CX LogD: 2.65

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.23

Np Likeness Score: -0.97

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