2,2'-(2,2'-(hexane-1,6-diylbis(azanediyl))bis(ethane-2,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)dihydrobromide

ID: ALA4215363

Chembl Id: CHEMBL4215363

PubChem CID: 145971594

Max Phase: Preclinical

Molecular Formula: C34H36Br2N4O4

Molecular Weight: 562.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C34H34N4O4.2BrH/c39-31-25-13-5-9-23-10-6-14-26(29(23)25)32(40)37(31)21-19-35-17-3-1-2-4-18-36-20-22-38-33(41)27-15-7-11-24-12-8-16-28(30(24)27)34(38)42;;/h5-16,35-36H,1-4,17-22H2;2*1H

Standard InChI Key:  XLENMEFCWOGBEM-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: 562.67

Molecular Weight (Monoisotopic): 562.2580

AlogP: 4.62

#Rotatable Bonds: 13

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: 4.38

CX LogD: -0.34

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -0.36

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