ID: ALA2402872

Max Phase: Preclinical

Molecular Formula: C22H16O2

Molecular Weight: 312.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/c2ccccc2)C(c2ccccc2)Oc2ccccc21

Standard InChI:  InChI=1S/C22H16O2/c23-21-18-13-7-8-14-20(18)24-22(17-11-5-2-6-12-17)19(21)15-16-9-3-1-4-10-16/h1-15,22H/b19-15-

Standard InChI Key:  HLGKTNUAJOFUMY-CYVLTUHYSA-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: 312.37

Molecular Weight (Monoisotopic): 312.1150

AlogP: 5.09

#Rotatable Bonds: 2

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: 0.20

References

1. Kupcewicz B, Balcerowska-Czerniak G, Małecka M, Paneth P, Krajewska U, Rozalski M..  (2013)  Structure-cytotoxic activity relationship of 3-arylideneflavanone and chromanone (E,Z isomers) and 3-arylflavones.,  23  (14): [PMID:23756061] [10.1016/j.bmcl.2013.05.044]

Source

Source(1):

• Scientific Literature