N-Ethyl-N'-{4-[4-(4-ethylamino-butylamino)-butylamino]-butyl}-but-2-ene-1,4-diamine; 5M HCl

ID: ALA1237414

Chembl Id: CHEMBL1237414

PubChem CID: 52949087

Max Phase: Preclinical

Molecular Formula: C20H50Cl5N5

Molecular Weight: 355.62

Molecule Type: Small molecule

Names and Identifiers

Synonyms: CGC-11121 | CGC-11121|CHEMBL1237414

Canonical SMILES:  CCNC/C=C\CNCCCCNCCCCNCCCCNCC.Cl.Cl.Cl.Cl.Cl

Standard InChI:  InChI=1S/C20H45N5.5ClH/c1-3-21-13-5-7-15-23-17-9-11-19-25-20-12-10-18-24-16-8-6-14-22-4-2;;;;;/h5,7,21-25H,3-4,6,8-20H2,1-2H3;5*1H/b7-5-;;;;;

Standard InChI Key:  JVODBDXHTAEPMW-PHEAZCCDSA-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: 355.62

Molecular Weight (Monoisotopic): 355.3675

AlogP: 1.87

#Rotatable Bonds: 21

Polar Surface Area: 60.15

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.23

CX LogP: 1.32

CX LogD: -12.36

Aromatic Rings: ┄

Heavy Atoms: 25

QED Weighted: 0.16

Np Likeness Score: -0.03

References

1. Reddy VK, Sarkar A, Valasinas A, Marton LJ, Basu HS, Frydman B..  (2001)  cis-Unsaturated analogues of 3,8,13,18,23-pentaazapentacosane (BE-4-4-4-4): synthesis and growth inhibitory effects on human prostate cancer cell lines.,  44  (3): [PMID:11462980] [10.1021/jm000310s]

2. Casero RA, Woster PM..  (2009)  Recent advances in the development of polyamine analogues as antitumor agents.,  52  (15): [PMID:19534534] [10.1021/jm900187v]

Source

Source(1):

• Scientific Literature