BNIPDaoct

ID: ALA228067

Chembl Id: CHEMBL228067

PubChem CID: 24965254

Max Phase: Preclinical

Molecular Formula: C38H42N4O4

Molecular Weight: 618.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccc3cccc(c23)C(=O)N1CCCNCCCCCCCCNCCCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C38H42N4O4/c43-35-29-17-7-13-27-14-8-18-30(33(27)29)36(44)41(35)25-11-23-39-21-5-3-1-2-4-6-22-40-24-12-26-42-37(45)31-19-9-15-28-16-10-20-32(34(28)31)38(42)46/h7-10,13-20,39-40H,1-6,11-12,21-26H2

Standard InChI Key:  OPQBNDHJFSLKCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA228067

   BNIPDAOCT

2. Alternative Forms:

   

   ALA228067

   2-[3-[8-[3-(1,3-Dioxobenzo[de]isoquinolin-2-yl)propylamino]octylamino]propyl]benzo[de]isoquinoline-1,3-dione;hydrobromide

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: 618.78

Molecular Weight (Monoisotopic): 618.3206

AlogP: 6.19

#Rotatable Bonds: 17

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: 10.78

CX LogP: 5.39

CX LogD: -0.32

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -0.32

References

1. Oliveira J, Ralton L, Tavares J, Codeiro-da-Silva A, Bestwick CS, McPherson A, Thoo Lin PK..  (2007)  The synthesis and the in vitro cytotoxicity studies of bisnaphthalimidopropyl polyamine derivatives against colon cancer cells and parasite Leishmania infantum.,  15  (1): [PMID:17010616] [10.1016/j.bmc.2006.09.031]

2. Zheng W..  (2013)  Sirtuins as emerging anti-parasitic targets.,  59  [PMID:23220641] [10.1016/j.ejmech.2012.11.014]

Source

Source(1):

• Scientific Literature