2,2'-(3,7,12,16-tetraazaoctadecane-1,18-diyl)bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)tetrahydrobromide

ID: ALA4205986

Chembl Id: CHEMBL4205986

PubChem CID: 145975886

Max Phase: Preclinical

Molecular Formula: C38H48Br4N6O4

Molecular Weight: 648.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C38H44N6O4.4BrH/c45-35-29-13-3-9-27-10-4-14-30(33(27)29)36(46)43(35)25-23-41-21-7-19-39-17-1-2-18-40-20-8-22-42-24-26-44-37(47)31-15-5-11-28-12-6-16-32(34(28)31)38(44)48;;;;/h3-6,9-16,39-42H,1-2,7-8,17-26H2;4*1H

Standard InChI Key:  PRXWHYJUCSZSMQ-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: 648.81

Molecular Weight (Monoisotopic): 648.3424

AlogP: 3.80

#Rotatable Bonds: 19

Polar Surface Area: 122.88

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.73

CX LogP: 2.88

CX LogD: -3.85

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.09

Np Likeness Score: -0.35

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