ID: ALA74330

Max Phase: Preclinical

Molecular Formula: C18H16O4

Molecular Weight: 296.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)C(=O)C(O)C(/C=C/c1ccccc1)O2

Standard InChI:  InChI=1S/C18H16O4/c1-21-13-8-10-15-14(11-13)17(19)18(20)16(22-15)9-7-12-5-3-2-4-6-12/h2-11,16,18,20H,1H3/b9-7+

Standard InChI Key:  ZUVYPUCXQZJIJC-VQHVLOKHSA-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: 296.32

Molecular Weight (Monoisotopic): 296.1049

AlogP: 2.71

#Rotatable Bonds: 3

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.95

Np Likeness Score: 1.17

References

1. Karton Y, Jiang JL, Ji XD, Melman N, Olah ME, Stiles GL, Jacobson KA..  (1996)  Synthesis and biological activities of flavonoid derivatives as A3 adenosine receptor antagonists.,  39  (12): [PMID:8691424] [10.1021/jm950923i]

2. Moro S, van Rhee AM, Sanders LH, Jacobson KA..  (1998)  Flavonoid derivatives as adenosine receptor antagonists: a comparison of the hypothetical receptor binding site based on a comparative molecular field analysis model.,  41  (1): [PMID:9438021] [10.1021/jm970446z]

Source

Source(1):

• Scientific Literature