(3S,6S,9S,12S,15S,18S,21S)-18-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-6-(3-guanidinopropyl)-12-(hydroxymethyl)-9,15,21-triisobutyl-1,4,7,10,13,16,19-heptaoxo-1-((S)-pyrrolidin-2-yl)-2,5,8,11,14,17,20-heptaazadocosan-22-oic acid

ID: ALA4874488

PubChem CID: 164627879

Max Phase: Preclinical

Molecular Formula: C49H76N14O10

Molecular Weight: 1021.23

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)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)O

Standard InChI: InChI=1S/C49H76N14O10/c1-26(2)17-35(43(67)61-38(21-30-23-52-25-56-30)46(70)62-39(48(72)73)19-28(5)6)59-47(71)40(24-64)63-44(68)36(18-27(3)4)58-42(66)34(14-10-16-54-49(50)51)57-45(69)37(60-41(65)33-13-9-15-53-33)20-29-22-55-32-12-8-7-11-31(29)32/h7-8,11-12,22-23,25-28,33-40,53,55,64H,9-10,13-21,24H2,1-6H3,(H,52,56)(H,57,69)(H,58,66)(H,59,71)(H,60,65)(H,61,67)(H,62,70)(H,63,68)(H,72,73)(H4,50,51,54)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key: VKSHRHIVEAGUIR-TZPCGENMSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

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

Enterobacter sp. (336 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

Bacillus subtilis (32866 Activities)

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

Staphylococcus epidermidis (22802 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: 1021.23	Molecular Weight (Monoisotopic): 1020.5869	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. Zhou J, Zhang L, He Y, Liu K, Zhang F, Zhang H, Lu Y, Yang C, Wang Z, Fareed MS, Liang X, Yan W, Wang K.. (2021) An optimized analog of antimicrobial peptide Jelleine-1 shows enhanced antimicrobial activity against multidrug resistant P. aeruginosa and negligible toxicity in vitro and in vivo., 219 [PMID:33878564] [10.1016/j.ejmech.2021.113433]

(3S,6S,9S,12S,15S,18S,21S)-18-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-6-(3-guanidinopropyl)-12-(hydroxymethyl)-9,15,21-triisobutyl-1,4,7,10,13,16,19-heptaoxo-1-((S)-pyrrolidin-2-yl)-2,5,8,11,14,17,20-heptaazadocosan-22-oic acid

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source