2-(2-(3-(4-(2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethylamino)butylamino)propylamino)ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione trihydrobromide

ID: ALA4205463

Chembl Id: CHEMBL4205463

PubChem CID: 145977361

Max Phase: Preclinical

Molecular Formula: C35H40Br3N5O4

Molecular Weight: 591.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCNCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C35H37N5O4.3BrH/c41-32-26-12-3-8-24-9-4-13-27(30(24)26)33(42)39(32)22-20-37-17-2-1-16-36-18-7-19-38-21-23-40-34(43)28-14-5-10-25-11-6-15-29(31(25)28)35(40)44;;;/h3-6,8-15,36-38H,1-2,7,16-23H2;3*1H

Standard InChI Key:  DIFLTWWDWMEESM-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: 591.71

Molecular Weight (Monoisotopic): 591.2846

AlogP: 3.82

#Rotatable Bonds: 15

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: 10.52

CX LogP: 3.19

CX LogD: -2.53

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.14

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