ID: ALA2281487

Max Phase: Preclinical

Molecular Formula: C20H20O5

Molecular Weight: 340.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CCc2cc(=O)c3ccccc3o2)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H20O5/c1-22-18-10-13(11-19(23-2)20(18)24-3)8-9-14-12-16(21)15-6-4-5-7-17(15)25-14/h4-7,10-12H,8-9H2,1-3H3

Standard InChI Key:  JFAQSEVMJJOWNI-UHFFFAOYSA-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: 340.38

Molecular Weight (Monoisotopic): 340.1311

AlogP: 3.60

#Rotatable Bonds: 6

Polar Surface Area: 57.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.50

CX LogD: 3.50

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.69

Np Likeness Score: 0.52

References

1. 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