2,2'-(2,2'-(dodecane-1,12-diylbis(azanediyl))bis(ethane-2,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)dihydrobromide

ID: ALA4217062

Chembl Id: CHEMBL4217062

PubChem CID: 145973535

Max Phase: Preclinical

Molecular Formula: C40H48Br2N4O4

Molecular Weight: 646.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C40H46N4O4.2BrH/c45-37-31-19-11-15-29-16-12-20-32(35(29)31)38(46)43(37)27-25-41-23-9-7-5-3-1-2-4-6-8-10-24-42-26-28-44-39(47)33-21-13-17-30-18-14-22-34(36(30)33)40(44)48;;/h11-22,41-42H,1-10,23-28H2;2*1H

Standard InChI Key:  SLQHUAXJRWUORK-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: 646.83

Molecular Weight (Monoisotopic): 646.3519

AlogP: 6.97

#Rotatable Bonds: 19

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: 7.05

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.08

Np Likeness Score: -0.31

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