2,2'-(2,2'-(decane-1,10-diylbis(azanediyl))bis(ethane-2,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)dihydrobromide

ID: ALA4209842

Chembl Id: CHEMBL4209842

PubChem CID: 145966853

Max Phase: Preclinical

Molecular Formula: C38H44Br2N4O4

Molecular Weight: 618.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C38H42N4O4.2BrH/c43-35-29-17-9-13-27-14-10-18-30(33(27)29)36(44)41(35)25-23-39-21-7-5-3-1-2-4-6-8-22-40-24-26-42-37(45)31-19-11-15-28-16-12-20-32(34(28)31)38(42)46;;/h9-20,39-40H,1-8,21-26H2;2*1H

Standard InChI Key:  XKBFUNLWFAZWLV-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: 618.78

Molecular Weight (Monoisotopic): 618.3206

AlogP: 6.19

#Rotatable Bonds: 17

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: 6.16

CX LogD: 1.44

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -0.33

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