N-[3-(3-Cycloheptylamino-propylamino)-propyl]-N'-ethyl-propane-1,3-diamine (des-CHENSpm)

ID: ALA86540

Chembl Id: CHEMBL86540

PubChem CID: 11723328

Max Phase: Preclinical

Molecular Formula: C18H40N4

Molecular Weight: 312.55

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCNCCCNCCCNCCCNC1CCCCCC1

Standard InChI:  InChI=1S/C18H40N4/c1-2-19-12-7-13-20-14-8-15-21-16-9-17-22-18-10-5-3-4-6-11-18/h18-22H,2-17H2,1H3

Standard InChI Key:  FABMUTXCDAHBDS-UHFFFAOYSA-N

Associated Targets(Human)

NCI-H157 (619 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCH82 (33 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: 312.55Molecular Weight (Monoisotopic): 312.3253AlogP: 2.26#Rotatable Bonds: 14
Polar Surface Area: 48.12Molecular Species: BASEHBA: 4HBD: 4
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 10.92CX LogP: 1.49CX LogD: -5.46
Aromatic Rings: Heavy Atoms: 22QED Weighted: 0.29Np Likeness Score: -0.11

References

1. Casero RA, Woster PM..  (2001)  Terminally alkylated polyamine analogues as chemotherapeutic agents.,  44  (1): [PMID:11141084] [10.1021/jm000084m]

Source