ID: ALA258625

Max Phase: Preclinical

Molecular Formula: C17H12N2O7

Molecular Weight: 356.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(/C=C/c1ccc(O)c([N+](=O)[O-])c1)/C=C/c1ccc(O)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C17H12N2O7/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/b5-1+,6-2+

Standard InChI Key:  OXIOUIRPKXTNJW-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: 356.29

Molecular Weight (Monoisotopic): 356.0645

AlogP: 3.21

#Rotatable Bonds: 6

Polar Surface Area: 143.81

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.05

CX Basic pKa:

CX LogP: 4.10

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -0.03

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