ID: ALA265210

Max Phase: Preclinical

Molecular Formula: C20H12Br4N2O4

Molecular Weight: 663.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1

Standard InChI:  InChI=1S/C20H12Br4N2O4/c21-13-5-11(6-14(22)17(13)27)25-19(29)9-1-2-10(4-3-9)20(30)26-12-7-15(23)18(28)16(24)8-12/h1-8,27-28H,(H,25,29)(H,26,30)

Standard InChI Key:  NTKSLIGBTFAQPK-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: 663.94

Molecular Weight (Monoisotopic): 659.7531

AlogP: 6.65

#Rotatable Bonds: 4

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: 6.42

CX Basic pKa:

CX LogP: 6.62

CX LogD: 5.13

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.24

Np Likeness Score: -0.51

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