ID: ALA2402876

Max Phase: Preclinical

Molecular Formula: C23H18O2

Molecular Weight: 326.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(/C=C2/C(=O)c3ccccc3OC2c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H18O2/c1-16-11-13-17(14-12-16)15-20-22(24)19-9-5-6-10-21(19)25-23(20)18-7-3-2-4-8-18/h2-15,23H,1H3/b20-15-

Standard InChI Key:  DEBBLGGDMHHGMC-HKWRFOASSA-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: 326.40

Molecular Weight (Monoisotopic): 326.1307

AlogP: 5.40

#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: 5.66

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: 0.03

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