ID: ALA1164352

Max Phase: Preclinical

Molecular Formula: C18H14O3

Molecular Weight: 278.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/c2cc(=O)c3ccccc3o2)cc1

Standard InChI:  InChI=1S/C18H14O3/c1-20-14-9-6-13(7-10-14)8-11-15-12-17(19)16-4-2-3-5-18(16)21-15/h2-12H,1H3/b11-8+

Standard InChI Key:  SNRMIADKIKDZCS-DHZHZOJOSA-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: 278.31

Molecular Weight (Monoisotopic): 278.0943

AlogP: 3.97

#Rotatable Bonds: 3

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: 0.26

References

1. Rocha-Pereira J, Cunha R, Pinto DC, Silva AM, Nascimento MS..  (2010)  (E)-2-styrylchromones as potential anti-norovirus agents.,  18  (12): [PMID:20554208] [10.1016/j.bmc.2010.05.006]

2. Lin C, Lu P, Yang C, Hulme C, Shaw AY.  (2013)  Structureactivity relationship study of growth inhibitory 2-styrylchromones against carcinoma cells,  22  (5): [10.1007/s00044-012-0232-6]

Source

Source(1):

• Scientific Literature