(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-9,12,15,18,21-pentakis(3-aminopropyl)-3,6,27-tribenzyl-24-isobutyldocosahydropyrrolo[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: ALA4870881

PubChem CID: 164620298

Max Phase: Preclinical

Molecular Formula: C63H95N15O10

Molecular Weight: 1222.55

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCN)NC(=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)NC1=O

Standard InChI: InChI=1S/C63H95N15O10/c1-40(2)36-49-59(84)77-52(39-43-22-10-5-11-23-43)63(88)78-35-17-29-53(78)62(87)76-51(38-42-20-8-4-9-21-42)61(86)75-50(37-41-18-6-3-7-19-41)60(85)73-47(27-15-33-67)57(82)71-45(25-13-31-65)55(80)69-44(24-12-30-64)54(79)70-46(26-14-32-66)56(81)72-48(28-16-34-68)58(83)74-49/h3-11,18-23,40,44-53H,12-17,24-39,64-68H2,1-2H3,(H,69,80)(H,70,79)(H,71,82)(H,72,81)(H,73,85)(H,74,83)(H,75,86)(H,76,87)(H,77,84)/t44-,45-,46-,47-,48-,49-,50+,51-,52+,53-/m0/s1

Standard InChI Key: PLSXAQXXAQUSEM-GKZGMZTCSA-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

Cell membrane (1233 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)

Explore this target

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

Enterococcus faecalis (29875 Activities)

Explore this target

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: 1222.55	Molecular Weight (Monoisotopic): 1221.7386	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-pentakis(3-aminopropyl)-3,6,27-tribenzyl-24-isobutyldocosahydropyrrolo[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(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source