(3S,6S,9S,12S,15S)-1-((2S,5S,8S,11S,14S,17S,20S,32S)-32-(3-acetamidopropanamido)-2-(4-aminobutyl)-11,14-bis(3-guanidinopropyl)-17-((R)-1-hydroxyethyl)-5-isopropyl-8,20,32-trimethyl-3,6,9,12,15,18,33-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotritriacont-24-en-20-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-((S)-1-hydroxyethyl)-3-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid

ID: ALA5195059

PubChem CID: 168287561

Max Phase: Preclinical

Molecular Formula: C88H160N28O21

Molecular Weight: 1946.42

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](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C\CCCCCC[C@](C)(NC(=O)CCNC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](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(C)O)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C88H160N28O21/c1-13-14-31-56(74(128)110-63(69(91)123)48-49(2)3)106-75(129)62(37-38-65(121)122)108-73(127)59(35-29-45-100-85(94)95)109-80(134)67(53(8)117)113-76(130)57(32-22-26-42-89)104-71(125)52(7)103-82(136)88(12)41-25-21-19-17-15-16-18-20-24-40-87(11,115-64(120)39-47-98-55(10)119)83(137)111-61(33-23-27-43-90)78(132)112-66(50(4)5)79(133)102-51(6)70(124)105-58(34-28-44-99-84(92)93)72(126)107-60(36-30-46-101-86(96)97)77(131)114-68(54(9)118)81(135)116-88/h17,19,49-54,56-63,66-68,117-118H,13-16,18,20-48,89-90H2,1-12H3,(H2,91,123)(H,98,119)(H,102,133)(H,103,136)(H,104,125)(H,105,124)(H,106,129)(H,107,126)(H,108,127)(H,109,134)(H,110,128)(H,111,137)(H,112,132)(H,113,130)(H,114,131)(H,115,120)(H,116,135)(H,121,122)(H4,92,93,99)(H4,94,95,100)(H4,96,97,101)/b19-17-/t51-,52-,53?,54+,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-,68-,87-,88-/m0/s1

Standard InChI Key: YBTSZINEFVQMCS-ZHPLNMLOSA-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: 1946.42	Molecular Weight (Monoisotopic): 1945.2313	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

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source