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

ID: ALA4218232

Chembl Id: CHEMBL4218232

PubChem CID: 145967772

Max Phase: Preclinical

Molecular Formula: C32H34Br3N5O4

Molecular Weight: 549.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCNCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C32H31N5O4.3BrH/c38-29-23-9-1-5-21-6-2-10-24(27(21)23)30(39)36(29)19-17-34-15-13-33-14-16-35-18-20-37-31(40)25-11-3-7-22-8-4-12-26(28(22)25)32(37)41;;;/h1-12,33-35H,13-20H2;3*1H

Standard InChI Key:  UDNZUSOIHRDHTK-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: 549.63

Molecular Weight (Monoisotopic): 549.2376

AlogP: 2.65

#Rotatable Bonds: 12

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: 9.29

CX LogP: 2.55

CX LogD: -0.34

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -0.39

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