2,2'-(2,2'-(octane-1,8-diylbis(azanediyl))bis(ethane-2,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)dihydrobromide

ID: ALA4211460

Chembl Id: CHEMBL4211460

PubChem CID: 145964354

Max Phase: Preclinical

Molecular Formula: C36H40Br2N4O4

Molecular Weight: 590.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C36H38N4O4.2BrH/c41-33-27-15-7-11-25-12-8-16-28(31(25)27)34(42)39(33)23-21-37-19-5-3-1-2-4-6-20-38-22-24-40-35(43)29-17-9-13-26-14-10-18-30(32(26)29)36(40)44;;/h7-18,37-38H,1-6,19-24H2;2*1H

Standard InChI Key:  JLRSVAZZJHCSGF-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

Calculated Properties

Molecular Weight: 590.72

Molecular Weight (Monoisotopic): 590.2893

AlogP: 5.41

#Rotatable Bonds: 15

Polar Surface Area: 98.82

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.12

CX LogP: 5.27

CX LogD: 0.55

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.14

Np Likeness Score: -0.34

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