1,1,3,3-tetrakis(8-(3-benzylguanidino)octyl)urea

ID: ALA4579643

PubChem CID: 155565287

Max Phase: Preclinical

Molecular Formula: C65H104N14O

Molecular Weight: 1097.64

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N=C(NCCCCCCCCN(CCCCCCCCNC(=N)NCc1ccccc1)C(=O)N(CCCCCCCCNC(=N)NCc1ccccc1)CCCCCCCCNC(=N)NCc1ccccc1)NCc1ccccc1

Standard InChI: InChI=1S/C65H104N14O/c66-61(74-53-57-37-21-17-22-38-57)70-45-29-9-1-5-13-33-49-78(50-34-14-6-2-10-30-46-71-62(67)75-54-58-39-23-18-24-40-58)65(80)79(51-35-15-7-3-11-31-47-72-63(68)76-55-59-41-25-19-26-42-59)52-36-16-8-4-12-32-48-73-64(69)77-56-60-43-27-20-28-44-60/h17-28,37-44H,1-16,29-36,45-56H2,(H3,66,70,74)(H3,67,71,75)(H3,68,72,76)(H3,69,73,77)

Standard InChI Key: SFFAWDJRBKQFCW-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Bacillus spizizenii (1898 Activities)

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

Enterococcus faecalis (29875 Activities)

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Staphylococcus aureus (210822 Activities)

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

Streptococcus pyogenes (16140 Activities)

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Acinetobacter baumannii (41033 Activities)

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

Escherichia coli (133304 Activities)

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

Klebsiella pneumoniae (43867 Activities)

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

Pseudomonas aeruginosa (123386 Activities)

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Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1097.64	Molecular Weight (Monoisotopic): 1096.8518	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Pasero C, D'Agostino I, De Luca F, Zamperini C, Deodato D, Truglio GI, Sannio F, Del Prete R, Ferraro T, Visaggio D, Mancini A, Guglielmi MB, Visca P, Docquier JD, Botta M.. (2018) Alkyl-guanidine Compounds as Potent Broad-Spectrum Antibacterial Agents: Chemical Library Extension and Biological Characterization., 61 (20): [PMID:30265809] [10.1021/acs.jmedchem.8b00619]

1,1,3,3-tetrakis(8-(3-benzylguanidino)octyl)urea

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source