1,8-Diamino-2-methyl-4-azaoctane trihydrochloride

ID: ALA2181334

Chembl Id: CHEMBL2181334

PubChem CID: 71459279

Max Phase: Preclinical

Molecular Formula: C8H22ClN3

Molecular Weight: 159.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CN)CNCCCCN.Cl

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

Standard InChI Key:  SVSQTJDOFKFVES-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: 159.28

Molecular Weight (Monoisotopic): 159.1735

AlogP: -0.09

#Rotatable Bonds: 7

Polar Surface Area: 64.07

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.76

CX LogP: -0.67

CX LogD: -7.05

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.45

Np Likeness Score: 0.28

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