2-Phenyl-1-(2,4,6-trihydroxy-3-methyl-5-phenylacetyl-phenyl)-ethanone

ID: ALA520514

Chembl Id: CHEMBL520514

PubChem CID: 25110662

Max Phase: Preclinical

Molecular Formula: C23H20O5

Molecular Weight: 376.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(O)c(C(=O)Cc2ccccc2)c(O)c(C(=O)Cc2ccccc2)c1O

Standard InChI:  InChI=1S/C23H20O5/c1-14-21(26)19(17(24)12-15-8-4-2-5-9-15)23(28)20(22(14)27)18(25)13-16-10-6-3-7-11-16/h2-11,26-28H,12-13H2,1H3

Standard InChI Key:  BFDSXZBKXYAVJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA520514

   2-Phenyl-1-(2,4,6-trihydroxy-3-methyl-5-phenylacetyl-phenyl)-ethanone

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

Calculated Properties

Molecular Weight: 376.41

Molecular Weight (Monoisotopic): 376.1311

AlogP: 3.96

#Rotatable Bonds: 6

Polar Surface Area: 94.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.76

CX Basic pKa: ┄

CX LogP: 6.96

CX LogD: 6.80

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: 0.40

References

1. Oslund RC, Cermak N, Verlinde CL, Gelb MH..  (2008)  Simplified YM-26734 inhibitors of secreted phospholipase A2 group IIA.,  18  (20): [PMID:18818074] [10.1016/j.bmcl.2008.09.041]

Source

Source(1):

• Scientific Literature