1,3,3-tris({8-[N'-(cyclopropylmethyl)carbamimidamido]octyl})-1-octylurea

ID: ALA5176685

PubChem CID: 168276972

Max Phase: Preclinical

Molecular Formula: C48H95N11O

Molecular Weight: 842.36

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCCCCCN(CCCCCCCCNC(=N)NCC1CC1)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1

Standard InChI: InChI=1S/C48H95N11O/c1-2-3-4-5-15-22-35-58(36-23-16-9-6-12-19-32-52-45(49)55-39-42-26-27-42)48(60)59(37-24-17-10-7-13-20-33-53-46(50)56-40-43-28-29-43)38-25-18-11-8-14-21-34-54-47(51)57-41-44-30-31-44/h42-44H,2-41H2,1H3,(H3,49,52,55)(H3,50,53,56)(H3,51,54,57)

Standard InChI Key: HVVXLWCIBDWFCZ-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Bacillus subtilis (32866 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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Streptococcus pyogenes (16140 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Acinetobacter baumannii (41033 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 842.36	Molecular Weight (Monoisotopic): 841.7721	AlogP: 9.66	#Rotatable Bonds: 40
Polar Surface Area: 167.28	Molecular Species: BASE	HBA: 4	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 12	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 4
CX Acidic pKa: ┄	CX Basic pKa: 13.06	CX LogP: 9.48	CX LogD: 2.24
Aromatic Rings: ┄	Heavy Atoms: 60	QED Weighted: 0.02	Np Likeness Score: -0.05

References

1. D'Agostino I, Ardino C, Poli G, Sannio F, Lucidi M, Poggialini F, Visaggio D, Rango E, Filippi S, Petricci E, Visca P, Botta L, Docquier JD, Dreassi E.. (2022) Antibacterial alkylguanidino ureas: Molecular simplification approach, searching for membrane-based MoA., 231 [PMID:35168113] [10.1016/j.ejmech.2022.114158]

1,3,3-tris({8-[N'-(cyclopropylmethyl)carbamimidamido]octyl})-1-octylurea

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source