(3S,6S,9R,12S,15S)-1-((2S,5S,8S,11S,20S)-20-((S)-2-((S)-2-(3-acetamidopropanamido)-6-aminohexanamido)-3-methylbutanamido)-2,5-bis(3-guanidinopropyl)-8-((R)-1-hydroxyethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-en-11-yl)-15-(((S)-1-(((S)-1-amino-4-methyl-1-oxopentan-2-yl)amino)-1-oxohexan-2-yl)carbamoyl)-6-(4-aminobutyl)-12-(3-guanidinopropyl)-9-(4-hydroxybenzyl)-3-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid

ID: ALA5191404

PubChem CID: 168285716

Max Phase: Preclinical

Molecular Formula: C87H151N27O20

Molecular Weight: 1895.33

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CCNC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C87H151N27O20/c1-11-12-26-57(72(124)108-63(69(90)121)47-49(2)3)104-75(127)62(36-37-66(119)120)107-71(123)59(29-23-43-98-83(91)92)106-78(130)64(48-54-32-34-55(117)35-33-54)109-73(125)58(28-18-22-42-89)103-70(122)51(6)101-81(133)86(9)39-19-15-13-14-16-20-40-87(10,113-79(131)67(50(4)5)111-76(128)56(27-17-21-41-88)102-65(118)38-46-97-53(8)116)82(134)110-61(31-25-45-100-85(95)96)74(126)105-60(30-24-44-99-84(93)94)77(129)112-68(52(7)115)80(132)114-86/h13-14,32-35,49-52,56-64,67-68,115,117H,11-12,15-31,36-48,88-89H2,1-10H3,(H2,90,121)(H,97,116)(H,101,133)(H,102,118)(H,103,122)(H,104,127)(H,105,126)(H,106,130)(H,107,123)(H,108,124)(H,109,125)(H,110,134)(H,111,128)(H,112,129)(H,113,131)(H,114,132)(H,119,120)(H4,91,92,98)(H4,93,94,99)(H4,95,96,100)/b14-13-/t51-,52+,56-,57-,58-,59-,60-,61-,62-,63-,64+,67-,68-,86-,87-/m0/s1

Standard InChI Key: JWUXSHUZRURYRD-ZVWIOMBLSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1895.33	Molecular Weight (Monoisotopic): 1894.1629	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. Paquette AR, Payne SR, McKay GA, Brazeau-Henrie JT, Darnowski MG, Kammili A, Bernal F, Mah TF, Gruenheid S, Nguyen D, Boddy CN.. (2022) RpoN-Based stapled peptides with improved DNA binding suppress Pseudomonas aeruginosa virulence., 13 (4.0): [PMID:35647551] [10.1039/d1md00371b]

Names and Identifiers

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Associated Targets(non-human)

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References

Source