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N-Propyl-N'-(3-propylamino-propyl)-propane-1,3-diamine ID: ALA30952
Chembl Id: CHEMBL30952
PubChem CID: 9899262
Max Phase: Preclinical
Molecular Formula: C12H29N3
Molecular Weight: 215.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCNCCCNCCCNCCC
Standard InChI: InChI=1S/C12H29N3/c1-3-7-13-9-5-11-15-12-6-10-14-8-4-2/h13-15H,3-12H2,1-2H3
Standard InChI Key: WKDPBOLUJMSNID-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 215.38Molecular Weight (Monoisotopic): 215.2361AlogP: 1.36#Rotatable Bonds: 12Polar Surface Area: 36.09Molecular Species: BASEHBA: 3HBD: 3#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 10.77CX LogP: 0.96CX LogD: -4.69Aromatic Rings: ┄Heavy Atoms: 15QED Weighted: 0.43Np Likeness Score: -0.15
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 ] 2. Wang C, Delcros JG, Biggerstaff J, Phanstiel O.. (2003) Synthesis and biological evaluation of N1-(anthracen-9-ylmethyl)triamines as molecular recognition elements for the polyamine transporter., 46 (13): [PMID:12801230 ] [10.1021/jm030028w ]