2,2'-(2,2'-(3,3'-azanediylbis(propane-3,1-diyl)bis(azanediyl))bis(ethane-2,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)trihydrobromide

ID: ALA4217704

Chembl Id: CHEMBL4217704

PubChem CID: 145974269

Max Phase: Preclinical

Molecular Formula: C34H38Br3N5O4

Molecular Weight: 577.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C34H35N5O4.3BrH/c40-31-25-11-1-7-23-8-2-12-26(29(23)25)32(41)38(31)21-19-36-17-5-15-35-16-6-18-37-20-22-39-33(42)27-13-3-9-24-10-4-14-28(30(24)27)34(39)43;;;/h1-4,7-14,35-37H,5-6,15-22H2;3*1H

Standard InChI Key:  CIKIXWFSARRBOA-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: 577.69

Molecular Weight (Monoisotopic): 577.2689

AlogP: 3.43

#Rotatable Bonds: 14

Polar Surface Area: 110.85

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.21

CX LogP: 2.67

CX LogD: -1.48

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: -0.38

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