Alkylpolyamine analogue

ID: ALA93014

Chembl Id: CHEMBL93014

PubChem CID: 49796390

Max Phase: Preclinical

Molecular Formula: C29H64Br4N4

Molecular Weight: 464.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Br.Br.Br.Br.C(CCCNCCCNCC1CCCCCC1)CCCNCCCNCC1CCCCCC1

Standard InChI:  InChI=1S/C29H60N4.4BrH/c1(6-12-20-30-22-14-24-32-26-28-16-8-2-3-9-17-28)7-13-21-31-23-15-25-33-27-29-18-10-4-5-11-19-29;;;;/h28-33H,1-27H2;4*1H

Standard InChI Key:  IKVPLZMHEDIURE-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: 464.83

Molecular Weight (Monoisotopic): 464.4818

AlogP: 6.02

#Rotatable Bonds: 20

Polar Surface Area: 48.12

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 11.08

CX LogP: 5.86

CX LogD: -2.56

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.13

Np Likeness Score: -0.02

References

1. Bellevue FH, Boahbedason M, Wu R, Woster PM, Casero RA, Rattendi D, Lane S, Bacchi CJ.  (1996)  Structural comparison of alkylpolyamine analogues with potent in vitro antitumor or antiparasitic activity,  6  (22): [10.1016/S0960-894X(96)00510-0]

Source

Source(1):

• Scientific Literature