N-((3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-((R)-1-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl)octanamide

ID: ALA1091676

PubChem CID: 11468641

Max Phase: Preclinical

Molecular Formula: C43H73N11O9

Molecular Weight: 888.12

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

Standard InChI: InChI=1S/C43H73N11O9/c1-5-6-7-8-12-15-35(56)48-32-19-23-47-43(63)36(27(4)55)54-40(60)31(18-22-46)50-37(57)29(16-20-44)51-41(61)33(24-26(2)3)52-42(62)34(25-28-13-10-9-11-14-28)53-38(58)30(17-21-45)49-39(32)59/h9-11,13-14,26-27,29-34,36,55H,5-8,12,15-25,44-46H2,1-4H3,(H,47,63)(H,48,56)(H,49,59)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,60)/t27-,29+,30+,31+,32+,33+,34-,36+/m1/s1

Standard InChI Key: YERQHVFFKNDKOY-MLVPCJQISA-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

Escherichia coli (133304 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

Pseudomonas aeruginosa (123386 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: 888.12	Molecular Weight (Monoisotopic): 887.5593	AlogP: -2.02	#Rotatable Bonds: 18
Polar Surface Area: 331.09	Molecular Species: BASE	HBA: 12	HBD: 12
#RO5 Violations: 3	HBA (Lipinski): 20	HBD (Lipinski): 15	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.75	CX Basic pKa: 10.02	CX LogP: -3.11	CX LogD: -9.39
Aromatic Rings: 1	Heavy Atoms: 63	QED Weighted: 0.07	Np Likeness Score: 0.65

N-((3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-((R)-1-hydroxyethyl)-12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl)octanamide

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source