N-((R)-6-Amino-1-(4-((((S)-2'-(isopentyloxy)-[1,1'-binaphthalen]-2-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)hexan-2-yl)-2-(4-bromophenyl)acetamide hydrochloride

ID: ALA4536691

PubChem CID: 155548065

Max Phase: Preclinical

Molecular Formula: C42H47BrClN5O3

Molecular Weight: 748.77

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)CCOc1ccc2ccccc2c1-c1c(OCc2cn(C[C@@H](CCCCN)NC(=O)Cc3ccc(Br)cc3)nn2)ccc2ccccc12.Cl

Standard InChI: InChI=1S/C42H46BrN5O3.ClH/c1-29(2)22-24-50-38-20-16-31-9-3-5-12-36(31)41(38)42-37-13-6-4-10-32(37)17-21-39(42)51-28-35-27-48(47-46-35)26-34(11-7-8-23-44)45-40(49)25-30-14-18-33(43)19-15-30;/h3-6,9-10,12-21,27,29,34H,7-8,11,22-26,28,44H2,1-2H3,(H,45,49);1H/t34-;/m1./s1

Standard InChI Key: ROFWHUKPUGKVAL-MDYNBEAQSA-N

Molfile:

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M  END

Associated Targets(non-human)

Enterococcus faecalis (29875 Activities)

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

Staphylococcus aureus (210822 Activities)

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

Streptococcus pneumoniae (31063 Activities)

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

Clostridioides difficile (2968 Activities)

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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: 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: 748.77	Molecular Weight (Monoisotopic): 747.2784	AlogP: 8.87	#Rotatable Bonds: 17
Polar Surface Area: 104.29	Molecular Species: BASE	HBA: 7	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 10.21	CX LogP: 8.66	CX LogD: 6.05
Aromatic Rings: 6	Heavy Atoms: 51	QED Weighted: 0.09	Np Likeness Score: -0.59

References

1. Tague AJ, Putsathit P, Hammer KA, Wales SM, Knight DR, Riley TV, Keller PA, Pyne SG.. (2019) Cationic biaryl 1,2,3-triazolyl peptidomimetic amphiphiles: synthesis, antibacterial evaluation and preliminary mechanism of action studies., 168 [PMID:30831407] [10.1016/j.ejmech.2019.02.013]

N-((R)-6-Amino-1-(4-((((S)-2'-(isopentyloxy)-[1,1'-binaphthalen]-2-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)hexan-2-yl)-2-(4-bromophenyl)acetamide hydrochloride

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source