ID: ALA439687

Max Phase: Preclinical

Molecular Formula: C30H18O4

Molecular Weight: 442.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(-c2ccccc2)oc2ccc(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)cc12

Standard InChI:  InChI=1S/C30H18O4/c31-25-17-29(19-7-3-1-4-8-19)33-27-13-11-21(15-23(25)27)22-12-14-28-24(16-22)26(32)18-30(34-28)20-9-5-2-6-10-20/h1-18H

Standard InChI Key:  RFRYEGZKLVLBMV-UHFFFAOYSA-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: 442.47

Molecular Weight (Monoisotopic): 442.1205

AlogP: 6.90

#Rotatable Bonds: 3

Polar Surface Area: 60.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: 0.17

References

1. Chen J, Chang HW, Kim HP, Park H..  (2006)  Synthesis of phospholipase A2 inhibitory biflavonoids.,  16  (9): [PMID:16504502] [10.1016/j.bmcl.2006.01.117]

2. Moon TC, Quan Z, Kim J, Kim HP, Kudo I, Murakami M, Park H, Chang HW..  (2007)  Inhibitory effect of synthetic C-C biflavones on various phospholipase A(2)s activity.,  15  (22): [PMID:17826099] [10.1016/j.bmc.2007.07.054]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays