N-Methyl-N'-(4-methylamino-butyl)-pentane-1,5-diamine

ID: ALA37790

Chembl Id: CHEMBL37790

PubChem CID: 9794228

Max Phase: Preclinical

Molecular Formula: C11H27N3

Molecular Weight: 201.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CNCCCCCNCCCCNC

Standard InChI:  InChI=1S/C11H27N3/c1-12-8-4-3-5-10-14-11-7-6-9-13-2/h12-14H,3-11H2,1-2H3

Standard InChI Key:  XKYBSWSETKPDPO-UHFFFAOYSA-N

Associated Targets(non-human)

L1210 (27553 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Amd1 S-adenosylmethionine decarboxylase 1 (47 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Sat2 Spermidine/spermine N(1)-acetyltransferase (SAT) (56 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: 201.36Molecular Weight (Monoisotopic): 201.2205AlogP: 0.97#Rotatable Bonds: 11
Polar Surface Area: 36.09Molecular Species: BASEHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 11.10CX LogP: 0.68CX LogD: -8.09
Aromatic Rings: Heavy Atoms: 14QED Weighted: 0.44Np Likeness Score: 0.25

References

1. Bergeron RJ, Feng Y, Weimar WR, McManis JS, Dimova H, Porter C, Raisler B, Phanstiel O..  (1997)  A comparison of structure-activity relationships between spermidine and spermine analogue antineoplastics.,  40  (10): [PMID:9154970] [10.1021/jm960849j]

Source