[Dab(Ac)8] Polymyxin B3

ID: ALA1091290

PubChem CID: 25231767

Max Phase: Preclinical

Molecular Formula: C57H98N16O14

Molecular Weight: 1231.51

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](CCNC(C)=O)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/C57H98N16O14/c1-7-8-9-10-14-17-45(77)64-37(18-24-58)52(82)73-47(34(5)75)57(87)69-39(20-26-60)48(78)67-42-23-29-63-56(86)46(33(4)74)72-53(83)40(21-27-61)66-50(80)41(22-28-62-35(6)76)68-54(84)43(30-32(2)3)70-55(85)44(31-36-15-12-11-13-16-36)71-49(79)38(19-25-59)65-51(42)81/h11-13,15-16,32-34,37-44,46-47,74-75H,7-10,14,17-31,58-61H2,1-6H3,(H,62,76)(H,63,86)(H,64,77)(H,65,81)(H,66,80)(H,67,78)(H,68,84)(H,69,87)(H,70,85)(H,71,79)(H,72,83)(H,73,82)/t33-,34-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1

Standard InChI Key: CSSWZXNRGZYXIT-NOMRENGJSA-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: 1231.51	Molecular Weight (Monoisotopic): 1230.7448	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: ┄

[Dab(Ac)8] Polymyxin B3

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source