N-(3-(2-(2-(2-aminoethylamino)ethylamino)ethylamino)propyl)acetamide

ID: ALA3526696

Chembl Id: CHEMBL3526696

PubChem CID: 46901268

Max Phase: Preclinical

Molecular Formula: C11H27N5O

Molecular Weight: 245.37

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)NCCCNCCNCCNCCN

Standard InChI:  InChI=1S/C11H27N5O/c1-11(17)16-5-2-4-13-7-9-15-10-8-14-6-3-12/h13-15H,2-10,12H2,1H3,(H,16,17)

Standard InChI Key:  WIBXQWVWJKJJOK-UHFFFAOYSA-N

Associated Targets(Human)

SAT2 Tbio Diamine acetyltransferase 2 (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SAT1 Tbio Spermidine/spermine N(1)-acetyltransferase 1 (61 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 245.37Molecular Weight (Monoisotopic): 245.2216AlogP: -1.76#Rotatable Bonds: 12
Polar Surface Area: 91.21Molecular Species: BASEHBA: 5HBD: 5
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 9.82CX LogP: -2.64CX LogD: -6.88
Aromatic Rings: Heavy Atoms: 17QED Weighted: 0.26Np Likeness Score: -0.29

References

1. Hyvönen MT, Weisell J, Khomutov AR, Alhonen L, Vepsäläinen J, Keinänen TA..  (2013)  Metabolism of triethylenetetramine and 1,12-diamino-3,6,9-triazadodecane by the spermidine/spermine-N(1)-acetyltransferase and thialysine acetyltransferase.,  41  (1): [PMID:23024204] [10.1124/dmd.112.047274]

Source