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

ID: ALA5209266

PubChem CID: 168295265

Max Phase: Preclinical

Molecular Formula: C94H156N28O21

Molecular Weight: 2014.46

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\CCC[C@](C)(NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCNC(C)=O)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/C94H156N28O21/c1-10-11-30-62(80(134)117-69(75(97)129)51-54(2)3)112-83(137)68(40-41-73(127)128)116-79(133)65(33-25-47-105-90(98)99)115-86(140)71(53-60-36-38-61(125)39-37-60)118-81(135)64(32-20-24-46-96)111-76(130)55(4)109-88(142)93(8)43-21-14-12-13-15-22-44-94(9,89(143)119-67(35-27-49-107-92(102)103)82(136)113-66(34-26-48-106-91(100)101)84(138)120-74(57(6)123)87(141)122-93)121-77(131)56(5)108-78(132)63(31-19-23-45-95)114-85(139)70(52-59-28-17-16-18-29-59)110-72(126)42-50-104-58(7)124/h12-13,16-18,28-29,36-39,54-57,62-71,74,123,125H,10-11,14-15,19-27,30-35,40-53,95-96H2,1-9H3,(H2,97,129)(H,104,124)(H,108,132)(H,109,142)(H,110,126)(H,111,130)(H,112,137)(H,113,136)(H,114,139)(H,115,140)(H,116,133)(H,117,134)(H,118,135)(H,119,143)(H,120,138)(H,121,131)(H,122,141)(H,127,128)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/b13-12-/t55-,56-,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-,93-,94-/m0/s1

Standard InChI Key: QKIFQXZSGKQDOJ-FUCHLJAHSA-N

Molfile:

 
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106107  1  0
107108  1  0
108109  2  0
108110  1  0
 71111  1  6
111112  1  0
112113  2  0
113114  1  0
114115  2  0
115116  1  0
116117  2  0
112117  1  0
115118  1  0
 69119  2  0
 68120  1  1
120121  1  0
121122  1  0
122123  1  0
123124  1  0
 64125  1  6
 62126  2  0
 28127  1  6
 19128  1  6
 17129  2  0
 13130  2  0
 12131  1  6
131132  1  0
132133  1  0
133134  1  0
134135  1  0
  8136  1  1
136137  1  0
137138  2  0
138139  1  0
139140  2  0
140141  1  0
141142  2  0
137142  1  0
  1143  2  0
  1144  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: 2014.46	Molecular Weight (Monoisotopic): 2013.2000	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