2,2'-(2,2'-(nonane-1,9-diylbis(azanediyl))bis(ethane-2,1-diyl))bis(1H-benzo[de]isoquinoline-1,3(2H)-dione)dihydrobromide

ID: ALA4214749

Chembl Id: CHEMBL4214749

PubChem CID: 145972752

Max Phase: Preclinical

Molecular Formula: C37H42Br2N4O4

Molecular Weight: 604.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C37H40N4O4.2BrH/c42-34-28-16-8-12-26-13-9-17-29(32(26)28)35(43)40(34)24-22-38-20-6-4-2-1-3-5-7-21-39-23-25-41-36(44)30-18-10-14-27-15-11-19-31(33(27)30)37(41)45;;/h8-19,38-39H,1-7,20-25H2;2*1H

Standard InChI Key:  ZNTFPTLXIJWBIG-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: 604.75

Molecular Weight (Monoisotopic): 604.3050

AlogP: 5.80

#Rotatable Bonds: 16

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: 5.71

CX LogD: 1.00

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: -0.33

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