(3S,6S,9S,12S,15S)-15-(((S)-1-(((S)-1-amino-4-methyl-1-oxopentan-2-yl)amino)-1-oxohexan-2-yl)carbamoyl)-6-(4-aminobutyl)-1-((2S,5S,8S,11S,20S)-20-((2S,5S,8S)-5-(4-aminobutyl)-8-benzyl-2-isopropyl-4,7,10,14-tetraoxo-3,6,9,13-tetraazapentadecanamido)-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)-12-(3-guanidinopropyl)-9-((R)-1-hydroxyethyl)-3-methyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid

ID: ALA5197063

PubChem CID: 168288120

Max Phase: Preclinical

Molecular Formula: C91H158N28O21

Molecular Weight: 1980.44

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\CCC[C@](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](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/C91H158N28O21/c1-12-13-32-58(75(129)113-65(72(94)126)49-51(2)3)108-77(131)64(38-39-68(124)125)111-74(128)61(35-27-45-102-87(95)96)112-82(136)70(54(7)120)116-79(133)59(33-21-25-43-92)107-73(127)53(6)105-85(139)90(10)41-23-16-14-15-17-24-42-91(11,86(140)114-63(37-29-47-104-89(99)100)76(130)109-62(36-28-46-103-88(97)98)80(134)117-71(55(8)121)84(138)119-90)118-83(137)69(52(4)5)115-78(132)60(34-22-26-44-93)110-81(135)66(50-57-30-19-18-20-31-57)106-67(123)40-48-101-56(9)122/h14-15,18-20,30-31,51-55,58-66,69-71,120-121H,12-13,16-17,21-29,32-50,92-93H2,1-11H3,(H2,94,126)(H,101,122)(H,105,139)(H,106,123)(H,107,127)(H,108,131)(H,109,130)(H,110,135)(H,111,128)(H,112,136)(H,113,129)(H,114,140)(H,115,132)(H,116,133)(H,117,134)(H,118,137)(H,119,138)(H,124,125)(H4,95,96,102)(H4,97,98,103)(H4,99,100,104)/b15-14-/t53-,54?,55+,58-,59-,60-,61-,62-,63-,64-,65-,66-,69-,70-,71-,90-,91-/m0/s1

Standard InChI Key: LWUFKCIGXJIYJL-BLDVPJNDSA-N

Molfile:

 
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129130  1  0
  7131  1  6
131132  1  0
133132  2  0
134133  1  0
135134  2  0
136135  1  0
137136  2  0
132137  1  0
  5138  2  0
  1139  2  0
  1140  1  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: 1980.44	Molecular Weight (Monoisotopic): 1979.2156	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