(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-(hydroxymethyl)-3-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid

ID: ALA5186779

PubChem CID: 168283488

Max Phase: Preclinical

Molecular Formula: C87H158N28O21

Molecular Weight: 1932.40

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](CO)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(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C87H158N28O21/c1-12-13-30-55(73(127)109-62(68(90)122)47-49(2)3)105-75(129)61(36-37-65(120)121)108-72(126)58(34-28-44-99-84(93)94)107-78(132)63(48-116)110-74(128)56(31-21-25-41-88)103-70(124)52(7)102-81(135)87(11)40-24-20-18-16-14-15-17-19-23-39-86(10,114-64(119)38-46-97-54(9)118)82(136)111-60(32-22-26-42-89)77(131)112-66(50(4)5)79(133)101-51(6)69(123)104-57(33-27-43-98-83(91)92)71(125)106-59(35-29-45-100-85(95)96)76(130)113-67(53(8)117)80(134)115-87/h16,18,49-53,55-63,66-67,116-117H,12-15,17,19-48,88-89H2,1-11H3,(H2,90,122)(H,97,118)(H,101,133)(H,102,135)(H,103,124)(H,104,123)(H,105,129)(H,106,125)(H,107,132)(H,108,126)(H,109,127)(H,110,128)(H,111,136)(H,112,131)(H,113,130)(H,114,119)(H,115,134)(H,120,121)(H4,91,92,98)(H4,93,94,99)(H4,95,96,100)/b18-16-/t51-,52-,53+,55-,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-,86-,87-/m0/s1

Standard InChI Key: VSEBLQKYXDADFJ-KIPLNXRRSA-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: 1932.40	Molecular Weight (Monoisotopic): 1931.2156	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