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N-Ethyl-N'-(4-ethylamino-butyl)-butane-1,4-diamine

ID: ALA35522

Chembl Id: CHEMBL35522

PubChem CID: 9834367

Max Phase: Preclinical

Molecular Formula: C12H29N3

Molecular Weight: 215.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCNCCCCNCCCCNCC

Standard InChI: InChI=1S/C12H29N3/c1-3-13-9-5-7-11-15-12-8-6-10-14-4-2/h13-15H,3-12H2,1-2H3

Standard InChI Key: UBHGJAQGOFWBJT-UHFFFAOYSA-N

L1210 (27553 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Amd1 S-adenosylmethionine decarboxylase 1 (47 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sat2 Spermidine/spermine N(1)-acetyltransferase (SAT) (56 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 215.38	Molecular Weight (Monoisotopic): 215.2361	AlogP: 1.36	#Rotatable Bonds: 12
Polar Surface Area: 36.09	Molecular Species: BASE	HBA: 3	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 11.14	CX LogP: 0.95	CX LogD: -7.89
Aromatic Rings: ┄	Heavy Atoms: 15	QED Weighted: 0.43	Np Likeness Score: -0.09

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(1):