[Ala9] Polymyxin B3

ID: ALA1091289

PubChem CID: 25231768

Max Phase: Preclinical

Molecular Formula: C54H93N15O13

Molecular Weight: 1160.43

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](C)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O

Standard InChI: InChI=1S/C54H93N15O13/c1-7-8-9-10-14-17-42(72)61-35(18-23-55)50(78)69-44(33(6)71)54(82)65-38(21-26-58)47(75)64-39-22-27-59-53(81)43(32(5)70)68-45(73)31(4)60-46(74)36(19-24-56)63-51(79)40(28-30(2)3)66-52(80)41(29-34-15-12-11-13-16-34)67-48(76)37(20-25-57)62-49(39)77/h11-13,15-16,30-33,35-41,43-44,70-71H,7-10,14,17-29,55-58H2,1-6H3,(H,59,81)(H,60,74)(H,61,72)(H,62,77)(H,63,79)(H,64,75)(H,65,82)(H,66,80)(H,67,76)(H,68,73)(H,69,78)/t31-,32+,33+,35-,36-,37-,38-,39-,40-,41+,43-,44-/m0/s1

Standard InChI Key: AARYSIUAUNDLAU-NQCVHMBHSA-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: 1160.43	Molecular Weight (Monoisotopic): 1159.7077	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. Velkov T, Thompson PE, Nation RL, Li J.. (2010) Structure--activity relationships of polymyxin antibiotics., 53 (5): [PMID:19874036] [10.1021/jm900999h]
2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361]

[Ala9] Polymyxin B3

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source