(3S,6R,9S,12S,15S,18S,21S,24S,27R,32aS)-9,12,15,21-tetrakis(3-aminopropyl)-3,6,27-tribenzyl-24-isobutyl-18-isopropyldocosahydropyrrolo[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: ALA4868675

PubChem CID: 164624628

Max Phase: Preclinical

Molecular Formula: C63H94N14O10

Molecular Weight: 1207.53

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](C(C)C)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/C63H94N14O10/c1-39(2)35-48-58(82)75-51(38-43-23-12-7-13-24-43)63(87)77-34-18-29-52(77)61(85)74-50(37-42-21-10-6-11-22-42)60(84)73-49(36-41-19-8-5-9-20-41)59(83)70-45(26-15-31-65)55(79)68-44(25-14-30-64)54(78)69-47(28-17-33-67)57(81)76-53(40(3)4)62(86)71-46(27-16-32-66)56(80)72-48/h5-13,19-24,39-40,44-53H,14-18,25-38,64-67H2,1-4H3,(H,68,79)(H,69,78)(H,70,83)(H,71,86)(H,72,80)(H,73,84)(H,74,85)(H,75,82)(H,76,81)/t44-,45-,46-,47-,48-,49+,50-,51+,52-,53-/m0/s1

Standard InChI Key: XPVSAZNNCMONOG-JHMVEINKSA-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: 1207.53	Molecular Weight (Monoisotopic): 1206.7277	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)-9,12,15,21-tetrakis(3-aminopropyl)-3,6,27-tribenzyl-24-isobutyl-18-isopropyldocosahydropyrrolo[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