ID: ALA2236635

Max Phase: Preclinical

Molecular Formula: C13H10O2

Molecular Weight: 198.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccco1)c1ccccc1

Standard InChI:  InChI=1S/C13H10O2/c14-13(11-5-2-1-3-6-11)9-8-12-7-4-10-15-12/h1-10H/b9-8+

Standard InChI Key:  BVAGSGSYUAOFPJ-CMDGGOBGSA-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: 198.22

Molecular Weight (Monoisotopic): 198.0681

AlogP: 3.18

#Rotatable Bonds: 3

Polar Surface Area: 30.21

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: -0.62

References

1. Nagwanshi R, Bakhru M, Jain S.  (2012)  Photodimerization of heteroaryl chalcones: comparative antimicrobial activities of chalcones and their photoproducts,  21  (8): [10.1007/s00044-011-9667-4]

2. Roman BI, De Ryck T, Patronov A, Slavov SH, Vanhoecke BW, Katritzky AR, Bracke ME, Stevens CV..  (2015)  4-Fluoro-3',4',5'-trimethoxychalcone as a new anti-invasive agent. From discovery to initial validation in an in vivo metastasis model.,  101  [PMID:26204510] [10.1016/j.ejmech.2015.06.029]

Source

Source(1):

• Scientific Literature