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Compounds
ALA264287

N1,N1'-(but-2-ene-1,4-diyl)bis(N4-(4-(4-(ethylamino)butylamino)butyl)butane-1,4-diamine)

ID: ALA264287

Chembl Id: CHEMBL264287

PubChem CID: 6476699

Max Phase: Preclinical

Molecular Formula: C32H72N8

Molecular Weight: 568.98

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: CGC-11158 | N-ethyl-N'-[4-[4-[[(E)-4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine|CGC-11158|CHEMBL264287|SL-11158|2-Butene-1,4-diamine, N,N'-bis[4-(ethylamino)butyl]-, (2E)-, 3HCl

Synonyms from Alternative Forms(1): CGC-11158

Canonical SMILES: CCNCCCCNCCCCNCCCCNC/C=C/CNCCCCNCCCCNCCCCNCC

Standard InChI: InChI=1S/C32H72N8/c1-3-33-19-5-7-21-35-23-9-11-25-37-27-13-15-29-39-31-17-18-32-40-30-16-14-28-38-26-12-10-24-36-22-8-6-20-34-4-2/h17-18,33-40H,3-16,19-32H2,1-2H3/b18-17+

Standard InChI Key: ASGIDNBTTUTGHX-ISLYRVAYSA-N

Alternative Forms

Parent:

ALA264287
N-ethyl-N'-[4-[4-[[(E)-4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine
Alternative Forms:

ALA264287
N-ethyl-N'-[4-[4-[[(E)-4-[4-[4-[4-(ethylamino)butylamino]butylamino]butylamino]but-2-enyl]amino]butylamino]butyl]butane-1,4-diamine;hydrochloride

Associated Targets(Human)

DU-145 (51482 Activities)

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LNCaP (8286 Activities)

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PC-3 (62116 Activities)

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MDA-MB-435 (38290 Activities)

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DuPro (144 Activities)

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Associated Targets(non-human)

Enterocytozoon bieneusi (1 Activities)

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Molecule Features

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

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: 568.98	Molecular Weight (Monoisotopic): 568.5880	AlogP: 2.98	#Rotatable Bonds: 36
Polar Surface Area: 96.24	Molecular Species: BASE	HBA: 8	HBD: 8
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 11.51	CX LogP: 1.96	CX LogD: -20.71
Aromatic Rings: ┄	Heavy Atoms: 40	QED Weighted: 0.04	Np Likeness Score: -0.03

References

1. Casero RA, Woster PM.. (2009) Recent advances in the development of polyamine analogues as antitumor agents., 52 (15): [PMID:19534534] [10.1021/jm900187v]

Source

Source(1):

Scientific Literature