ID: ALA406108

Max Phase: Preclinical

Molecular Formula: C17H14Br4N2O4

Molecular Weight: 629.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCC(=O)Nc1cc(Br)c(O)c(Br)c1)Nc1cc(Br)c(O)c(Br)c1

Standard InChI:  InChI=1S/C17H14Br4N2O4/c18-10-4-8(5-11(19)16(10)26)22-14(24)2-1-3-15(25)23-9-6-12(20)17(27)13(21)7-9/h4-7,26-27H,1-3H2,(H,22,24)(H,23,25)

Standard InChI Key:  UGQVQKWFSUKLCH-UHFFFAOYSA-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: 629.93

Molecular Weight (Monoisotopic): 625.7687

AlogP: 5.90

#Rotatable Bonds: 6

Polar Surface Area: 98.66

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.44

CX Basic pKa:

CX LogP: 5.38

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.30

Np Likeness Score: -0.46

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