ID: ALA4204117

Max Phase: Preclinical

Molecular Formula: C33H34Br2N4O4

Molecular Weight: 548.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C33H32N4O4.2BrH/c38-30-24-12-4-8-22-9-5-13-25(28(22)24)31(39)36(30)20-18-34-16-2-1-3-17-35-19-21-37-32(40)26-14-6-10-23-11-7-15-27(29(23)26)33(37)41;;/h4-15,34-35H,1-3,16-21H2;2*1H

Standard InChI Key:  FMFICLPRPLIGQB-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: 548.64

Molecular Weight (Monoisotopic): 548.2424

AlogP: 4.23

#Rotatable Bonds: 12

Polar Surface Area: 98.82

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.12

CX LogP: 3.93

CX LogD: -0.78

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.37

References

1. Hailu GS, Robaa D, Forgione M, Sippl W, Rotili D, Mai A..  (2017)  Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives.,  60  (12): [PMID:28241112] [10.1021/acs.jmedchem.6b01595]

Source

Source(1):

• Scientific Literature