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

ID: ALA5188052

PubChem CID: 168278693

Max Phase: Preclinical

Molecular Formula: C92H160N28O21

Molecular Weight: 1994.47

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\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](CO)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C92H160N28O21/c1-11-12-29-60(78(132)114-67(73(95)127)50-53(2)3)110-81(135)66(39-40-71(125)126)113-77(131)63(33-27-47-104-89(98)99)112-83(137)68(51-58-35-37-59(123)38-36-58)115-79(133)61(30-20-24-44-93)108-75(129)56(7)107-86(140)92(10)43-23-19-17-15-13-14-16-18-22-42-91(9,119-70(124)41-49-102-57(8)122)87(141)117-65(31-21-25-45-94)82(136)118-72(54(4)5)85(139)106-55(6)74(128)109-62(32-26-46-103-88(96)97)76(130)111-64(34-28-48-105-90(100)101)80(134)116-69(52-121)84(138)120-92/h15,17,35-38,53-56,60-69,72,121,123H,11-14,16,18-34,39-52,93-94H2,1-10H3,(H2,95,127)(H,102,122)(H,106,139)(H,107,140)(H,108,129)(H,109,128)(H,110,135)(H,111,130)(H,112,137)(H,113,131)(H,114,132)(H,115,133)(H,116,134)(H,117,141)(H,118,136)(H,119,124)(H,120,138)(H,125,126)(H4,96,97,103)(H4,98,99,104)(H4,100,101,105)/b17-15-/t55-,56-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,72-,91-,92-/m0/s1

Standard InChI Key: WTKBJDOWVNVYHN-KRNSXGBKSA-N

Molfile:

 
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129128  2  0
124129  1  0
127130  1  0
 17131  2  0
 15132  1  6
132133  1  0
133134  1  0
134135  2  0
134136  1  0
  6137  2  0
  4138  1  6
138139  1  0
139140  1  0
139141  1  0
 48 47  2  0
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: 1994.47	Molecular Weight (Monoisotopic): 1993.2313	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