(2S,5S,8S,11S,14S,17S,20S,23R,27R)-5,8,17,20,23-pentakis(2-aminoethyl)-14-benzyl-27-hydroxy-2,11-diisobutyl-4,7,10,13,16,19,22,25-octaoxo-3,6,9,12,15,18,21,24-octaazatetratriacontan-1-oic acid

ID: ALA4079635

PubChem CID: 137652403

Max Phase: Preclinical

Molecular Formula: C51H91N13O11

Molecular Weight: 1062.37

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI: InChI=1S/C51H91N13O11/c1-6-7-8-9-13-16-34(65)30-43(66)57-35(17-22-52)44(67)58-36(18-23-53)45(68)59-38(20-25-55)47(70)63-41(29-33-14-11-10-12-15-33)50(73)62-40(27-31(2)3)49(72)61-37(19-24-54)46(69)60-39(21-26-56)48(71)64-42(51(74)75)28-32(4)5/h10-12,14-15,31-32,34-42,65H,6-9,13,16-30,52-56H2,1-5H3,(H,57,66)(H,58,67)(H,59,68)(H,60,69)(H,61,72)(H,62,73)(H,63,70)(H,64,71)(H,74,75)/t34-,35-,36+,37+,38+,39+,40+,41+,42+/m1/s1

Standard InChI Key: DCWLVQGVKGOSRS-BSIKMTNPSA-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

Klebsiella pneumoniae (43867 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

Pseudomonas aeruginosa (123386 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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1062.37	Molecular Weight (Monoisotopic): 1061.6961	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. Becker B, Butler MS, Hansford KA, Gallardo-Godoy A, Elliott AG, Huang JX, Edwards DJ, Blaskovich MAT, Cooper MA.. (2017) Synthesis of octapeptin C4 and biological profiling against NDM-1 and polymyxin-resistant bacteria., 27 (11): [PMID:28454673] [10.1016/j.bmcl.2017.04.027]

(2S,5S,8S,11S,14S,17S,20S,23R,27R)-5,8,17,20,23-pentakis(2-aminoethyl)-14-benzyl-27-hydroxy-2,11-diisobutyl-4,7,10,13,16,19,22,25-octaoxo-3,6,9,12,15,18,21,24-octaazatetratriacontan-1-oic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source