(S)-5-(((S)-1-(((S)-1-amino-4-methyl-1-oxopentan-2-yl)amino)-1-oxohexan-2-yl)amino)-4-((S)-2-((S)-2-((2S,5S,8S,11S,20S)-20-((2S,5S,8S,11S,14S)-11-(4-aminobutyl)-14-benzyl-2-(3-guanidinopropyl)-8-isopropyl-5-methyl-4,7,10,13,16,20-hexaoxo-3,6,9,12,15,19-hexaazahenicosanamido)-2-((R)-1-hydroxyethyl)-5-isopropyl-8,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxamido)-3-(4-hydroxyphenyl)propanamido)-5-guanidinopentanamido)-5-oxopentanoic acid

ID: ALA5184324

PubChem CID: 168280946

Max Phase: Preclinical

Molecular Formula: C92H150N24O21

Molecular Weight: 1928.36

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@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCNC(C)=O)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C92H150N24O21/c1-14-15-31-61(78(127)110-66(74(94)123)48-51(2)3)106-79(128)65(39-40-70(121)122)109-77(126)63(33-27-45-100-89(95)96)108-82(131)68(50-59-35-37-60(119)38-36-59)111-87(136)91(12)42-24-18-16-17-19-25-43-92(13,88(137)114-73(56(10)117)86(135)113-72(53(6)7)85(134)103-55(9)76(125)115-91)116-83(132)64(34-28-46-101-90(97)98)105-75(124)54(8)102-84(133)71(52(4)5)112-80(129)62(32-23-26-44-93)107-81(130)67(49-58-29-21-20-22-30-58)104-69(120)41-47-99-57(11)118/h16-17,20-22,29-30,35-38,51-56,61-68,71-73,117,119H,14-15,18-19,23-28,31-34,39-50,93H2,1-13H3,(H2,94,123)(H,99,118)(H,102,133)(H,103,134)(H,104,120)(H,105,124)(H,106,128)(H,107,130)(H,108,131)(H,109,126)(H,110,127)(H,111,136)(H,112,129)(H,113,135)(H,114,137)(H,115,125)(H,116,132)(H,121,122)(H4,95,96,100)(H4,97,98,101)/b17-16-/t54-,55-,56+,61-,62-,63-,64-,65-,66-,67-,68-,71-,72-,73-,91-,92-/m0/s1

Standard InChI Key: LWZNWXWBRGEXJH-IQBXLSQESA-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: 1928.36	Molecular Weight (Monoisotopic): 1927.1407	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