ID: ALA258624

Max Phase: Preclinical

Molecular Formula: C19H14O7

Molecular Weight: 354.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(O)c(C(=O)O)c1)/C=C/c1ccc(O)c(C(=O)O)c1

Standard InChI:  InChI=1S/C19H14O7/c20-13(5-1-11-3-7-16(21)14(9-11)18(23)24)6-2-12-4-8-17(22)15(10-12)19(25)26/h1-10,21-22H,(H,23,24)(H,25,26)/b5-1+,6-2+

Standard InChI Key:  WIJXOALIIVQCAW-IJIVKGSJSA-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: 354.31

Molecular Weight (Monoisotopic): 354.0740

AlogP: 2.79

#Rotatable Bonds: 6

Polar Surface Area: 132.13

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.42

CX Basic pKa:

CX LogP: 4.83

CX LogD: -2.17

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.59

Np Likeness Score: 0.42

References

1. Mai A, Cheng D, Bedford MT, Valente S, Nebbioso A, Perrone A, Brosch G, Sbardella G, De Bellis F, Miceli M, Altucci L..  (2008)  epigenetic multiple ligands: mixed histone/protein methyltransferase, acetyltransferase, and class III deacetylase (sirtuin) inhibitors.,  51  (7): [PMID:18348515] [10.1021/jm701595q]

Source

Source(1):

• Scientific Literature