[Ala7] Polymyxin B3

ID: ALA1090967

PubChem CID: 25231593

Max Phase: Preclinical

Molecular Formula: C52H90N16O13

Molecular Weight: 1147.39

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O

Standard InChI: InChI=1S/C52H90N16O13/c1-5-6-7-8-12-15-40(71)60-33(16-22-53)48(77)68-42(31(4)70)52(81)65-36(19-25-56)45(74)64-38-21-27-58-51(80)41(30(3)69)67-49(78)37(20-26-57)63-44(73)34(17-23-54)61-43(72)29(2)59-50(79)39(28-32-13-10-9-11-14-32)66-46(75)35(18-24-55)62-47(38)76/h9-11,13-14,29-31,33-39,41-42,69-70H,5-8,12,15-28,53-57H2,1-4H3,(H,58,80)(H,59,79)(H,60,71)(H,61,72)(H,62,76)(H,63,73)(H,64,74)(H,65,81)(H,66,75)(H,67,78)(H,68,77)/t29-,30+,31+,33-,34-,35-,36-,37-,38-,39+,41-,42-/m0/s1

Standard InChI Key: IDFYHXJNKKPIGT-QRKCBNDDSA-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

Pseudomonas aeruginosa (123386 Activities)

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

Salmonella enterica (1497 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

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: 1147.39	Molecular Weight (Monoisotopic): 1146.6873	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: ┄

[Ala7] Polymyxin B3

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source