ID: ALA259803

Max Phase: Preclinical

Molecular Formula: C17H12F2O3

Molecular Weight: 302.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H12F2O3/c18-14-9-11(3-7-16(14)21)1-5-13(20)6-2-12-4-8-17(22)15(19)10-12/h1-10,21-22H/b5-1+,6-2+

Standard InChI Key:  MPRGAOLDMJSJLG-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: 302.28

Molecular Weight (Monoisotopic): 302.0755

AlogP: 3.67

#Rotatable Bonds: 4

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.69

CX Basic pKa:

CX LogP: 4.50

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: 0.16

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