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N-(3-Azepan-1-yl-propyl)-N'-ethyl-propane-1,3-diamine (aza-CHPEDAP)

ID: ALA87163

Chembl Id: CHEMBL87163

PubChem CID: 44321343

Max Phase: Preclinical

Molecular Formula: C14H31N3

Molecular Weight: 241.42

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCNCCCNCCCN1CCCCCC1

Standard InChI: InChI=1S/C14H31N3/c1-2-15-9-7-10-16-11-8-14-17-12-5-3-4-6-13-17/h15-16H,2-14H2,1H3

Standard InChI Key: QSHGSOJHJLGITG-UHFFFAOYSA-N

NCI-H157 (619 Activities)

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

NCH82 (33 Activities)

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

SAT1 Tbio Spermidine/spermine N(1)-acetyltransferase 1 (61 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: 241.42	Molecular Weight (Monoisotopic): 241.2518	AlogP: 1.84	#Rotatable Bonds: 9
Polar Surface Area: 27.30	Molecular Species: BASE	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 10.59	CX LogP: 1.23	CX LogD: -4.12
Aromatic Rings: ┄	Heavy Atoms: 17	QED Weighted: 0.60	Np Likeness Score: -0.83

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

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