[D-Trp6] Polymyxin B3

ID: ALA1091293

PubChem CID: 46883681

Max Phase: Preclinical

Molecular Formula: C57H97N17O13

Molecular Weight: 1228.51

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](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O

Standard InChI: InChI=1S/C57H97N17O13/c1-6-7-8-9-10-15-45(77)65-37(16-22-58)52(82)74-47(33(5)76)57(87)70-40(19-25-61)49(79)69-42-21-27-63-56(86)46(32(4)75)73-53(83)41(20-26-62)67-48(78)38(17-23-59)68-54(84)43(28-31(2)3)71-55(85)44(72-50(80)39(18-24-60)66-51(42)81)29-34-30-64-36-14-12-11-13-35(34)36/h11-14,30-33,37-44,46-47,64,75-76H,6-10,15-29,58-62H2,1-5H3,(H,63,86)(H,65,77)(H,66,81)(H,67,78)(H,68,84)(H,69,79)(H,70,87)(H,71,85)(H,72,80)(H,73,83)(H,74,82)/t32-,33-,37+,38+,39+,40+,41+,42+,43+,44+,46+,47+/m1/s1

Standard InChI Key: HMFAJFRQKIAYTA-HRACELGUSA-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: 1228.51	Molecular Weight (Monoisotopic): 1227.7452	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: ┄

[D-Trp6] Polymyxin B3

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source