2,2'-(2,2'-(heptane-1,7-diylbis(azanediyl))bis(ethane-2,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)dihydrobromide

ID: ALA4206570

Chembl Id: CHEMBL4206570

PubChem CID: 145975912

Max Phase: Preclinical

Molecular Formula: C35H38Br2N4O4

Molecular Weight: 576.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C35H36N4O4.2BrH/c40-32-26-14-6-10-24-11-7-15-27(30(24)26)33(41)38(32)22-20-36-18-4-2-1-3-5-19-37-21-23-39-34(42)28-16-8-12-25-13-9-17-29(31(25)28)35(39)43;;/h6-17,36-37H,1-5,18-23H2;2*1H

Standard InChI Key:  PXKJRUHTQSDWOR-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: 576.70

Molecular Weight (Monoisotopic): 576.2737

AlogP: 5.01

#Rotatable Bonds: 14

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: 4.82

CX LogD: 0.11

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.16

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