ID: ALA2181335

Max Phase: Preclinical

Molecular Formula: C8H22ClN3

Molecular Weight: 159.28

Molecule Type: Small molecule

Representations

Synonyms (1): 3-MeS3-methylspermidine
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(CCN)NCCCCN.Cl

Standard InChI:  InChI=1S/C8H21N3.ClH/c1-8(4-6-10)11-7-3-2-5-9;/h8,11H,2-7,9-10H2,1H3;1H

Standard InChI Key:  WCEAAKOKIWHFPA-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

Properties

Molecular Weight: 159.28

Molecular Weight (Monoisotopic): 159.1735

AlogP: 0.05

#Rotatable Bonds: 7

Polar Surface Area: 64.07

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.72

CX LogP: -0.73

CX LogD: -7.04

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.46

Np Likeness Score: 0.22

References

1. Hyvönen MT, Keinänen TA, Khomutov M, Simonian A, Weisell J, Kochetkov SN, Vepsäläinen J, Alhonen L, Khomutov AR..  (2011)  The use of novel C-methylated spermidine derivatives to investigate the regulation of polyamine metabolism.,  54  (13): [PMID:21639123] [10.1021/jm200293r]

Source

Source(1):

• Scientific Literature