ID: ALA1164746

Max Phase: Preclinical

Molecular Formula: C17H11ClO2

Molecular Weight: 282.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(/C=C/c2ccc(Cl)cc2)oc2ccccc12

Standard InChI:  InChI=1S/C17H11ClO2/c18-13-8-5-12(6-9-13)7-10-14-11-16(19)15-3-1-2-4-17(15)20-14/h1-11H/b10-7+

Standard InChI Key:  AJMJHCQXIRINSY-JXMROGBWSA-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: 282.73

Molecular Weight (Monoisotopic): 282.0448

AlogP: 4.62

#Rotatable Bonds: 2

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: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: 0.01

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