2,2'-(2,2'-(butane-1,4-diylbis(azanediyl))bis(ethane-2,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)dihydrobromide

ID: ALA4211052

Chembl Id: CHEMBL4211052

PubChem CID: 145965496

Max Phase: Preclinical

Molecular Formula: C32H32Br2N4O4

Molecular Weight: 534.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C32H30N4O4.2BrH/c37-29-23-11-3-7-21-8-4-12-24(27(21)23)30(38)35(29)19-17-33-15-1-2-16-34-18-20-36-31(39)25-13-5-9-22-10-6-14-26(28(22)25)32(36)40;;/h3-14,33-34H,1-2,15-20H2;2*1H

Standard InChI Key:  FIRALJMBWSKLCE-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: 534.62

Molecular Weight (Monoisotopic): 534.2267

AlogP: 3.84

#Rotatable Bonds: 11

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: 3.49

CX LogD: -1.21

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -0.40

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