(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-9,12,15,18,21,24-hexakis(3-aminopropyl)-3,6,27-tribenzyldocosahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28]decaazacyclotriacontine-1,4,7,10,13,16,19,22,25,28-decaone

ID: ALA4866693

PubChem CID: 164618835

Max Phase: Preclinical

Molecular Formula: C62H94N16O10

Molecular Weight: 1223.54

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: NCCC[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC1=O

Standard InChI: InChI=1S/C62H94N16O10/c63-30-10-23-43-53(79)69-44(24-11-31-64)54(80)71-46(26-13-33-66)56(82)73-48(28-15-35-68)58(84)77-51(39-42-21-8-3-9-22-42)62(88)78-36-16-29-52(78)61(87)76-50(38-41-19-6-2-7-20-41)60(86)75-49(37-40-17-4-1-5-18-40)59(85)74-47(27-14-34-67)57(83)72-45(25-12-32-65)55(81)70-43/h1-9,17-22,43-52H,10-16,23-39,63-68H2,(H,69,79)(H,70,81)(H,71,80)(H,72,83)(H,73,82)(H,74,85)(H,75,86)(H,76,87)(H,77,84)/t43-,44-,45-,46-,47-,48-,49+,50-,51+,52-/m0/s1

Standard InChI Key: COGISJVSAZANJY-GRLBEHHLSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Lipopolysaccharide (LPS) (376 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

Pseudomonas aeruginosa (123386 Activities)

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

Acinetobacter baumannii (41033 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

Enterococcus faecalis (29875 Activities)

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

Cell membrane (1233 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: 1223.54	Molecular Weight (Monoisotopic): 1222.7339	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. Zhu J, Hu C, Zeng Z, Deng X, Zeng L, Xie S, Fang Y, Jin Y, Alezra V, Wan Y.. (2021) Polymyxin B-inspired non-hemolytic tyrocidine A analogues with significantly enhanced activity against gram-negative bacteria: How cationicity impacts cell specificity and antibacterial mechanism., 221 [PMID:33991963] [10.1016/j.ejmech.2021.113488]

(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-9,12,15,18,21,24-hexakis(3-aminopropyl)-3,6,27-tribenzyldocosahydropyrrolo[1,2-a][1,4,7,10,13,16,19,22,25,28]decaazacyclotriacontine-1,4,7,10,13,16,19,22,25,28-decaone

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source