ID: ALA2402871

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-XDJHFCHBSA-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]

2. Kupcewicz B, Małecka M, Zapadka M, Krajewska U, Rozalski M, Budzisz E..  (2016)  Quantitative relationships between structure and cytotoxic activity of flavonoid derivatives. An application of Hirshfeld surface derived descriptors.,  26  (14): [PMID:27234147] [10.1016/j.bmcl.2016.05.038]

Source

Source(1):

• Scientific Literature