1,1-bis[8-[[N-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-3,3-bis[8-[[N-(methylcarbamoyl)carbamimidoyl]amino]octyl]urea

ID: ALA4559235

PubChem CID: 155558026

Max Phase: Preclinical

Molecular Formula: C49H98N16O3

Molecular Weight: 959.43

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNC(=O)NC(=N)NCCCCCCCCN(CCCCCCCCNC(=N)NC(=O)NC)C(=O)N(CCCCCCCCNC(=N)NCC1CC1)CCCCCCCCNC(=N)NCC1CC1

Standard InChI: InChI=1S/C49H98N16O3/c1-54-47(66)62-45(52)58-33-21-13-5-9-17-25-37-65(38-26-18-10-6-14-22-34-59-46(53)63-48(67)55-2)49(68)64(35-23-15-7-3-11-19-31-56-43(50)60-39-41-27-28-41)36-24-16-8-4-12-20-32-57-44(51)61-40-42-29-30-42/h41-42H,3-40H2,1-2H3,(H3,50,56,60)(H3,51,57,61)(H4,52,54,58,62,66)(H4,53,55,59,63,67)

Standard InChI Key: BTQOQAHOLUUENX-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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Streptococcus pyogenes (16140 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Klebsiella pneumoniae (43867 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: 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: 959.43	Molecular Weight (Monoisotopic): 958.8008	AlogP: 7.03	#Rotatable Bonds: 40
Polar Surface Area: 273.39	Molecular Species: BASE	HBA: 7	HBD: 14
#RO5 Violations: 3	HBA (Lipinski): 19	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 11.07	CX Basic pKa: 12.91	CX LogP: 6.19	CX LogD: -2.90
Aromatic Rings: ┄	Heavy Atoms: 68	QED Weighted: 0.02	Np Likeness Score: -0.15

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-bis[8-[[N-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-3,3-bis[8-[[N-(methylcarbamoyl)carbamimidoyl]amino]octyl]urea

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source