(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-(3-aminopropyl)-5-(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: ALA5202055

PubChem CID: 168291618

Max Phase: Preclinical

Molecular Formula: C95H158N26O21

Molecular Weight: 2000.47

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\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](CCCN)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/C95H158N26O21/c1-11-12-31-63(80(131)115-70(77(99)128)52-55(2)3)110-83(134)69(41-42-74(126)127)114-79(130)66(35-27-49-105-92(100)101)113-87(138)72(54-61-37-39-62(124)40-38-61)116-81(132)64(32-20-24-46-96)109-78(129)57(6)107-90(141)94(9)44-22-15-13-14-16-23-45-95(10,91(142)117-68(34-26-48-98)82(133)111-67(36-28-50-106-93(102)103)85(136)119-76(58(7)122)89(140)121-94)120-88(139)75(56(4)5)118-84(135)65(33-21-25-47-97)112-86(137)71(53-60-29-18-17-19-30-60)108-73(125)43-51-104-59(8)123/h13-14,17-19,29-30,37-40,55-58,63-72,75-76,122,124H,11-12,15-16,20-28,31-36,41-54,96-98H2,1-10H3,(H2,99,128)(H,104,123)(H,107,141)(H,108,125)(H,109,129)(H,110,134)(H,111,133)(H,112,137)(H,113,138)(H,114,130)(H,115,131)(H,116,132)(H,117,142)(H,118,135)(H,119,136)(H,120,139)(H,121,140)(H,126,127)(H4,100,101,105)(H4,102,103,106)/b14-13-/t57-,58+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-,76-,94-,95-/m0/s1

Standard InChI Key: INYYWCASGMKPDP-XXLQZNQLSA-N

Molfile:

 
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 43119  1  1
 42120  2  0
 40121  1  6
 39122  2  0
 31123  2  0
 29124  1  6
124125  1  0
126125  2  0
127126  1  0
128127  2  0
129128  1  0
130129  2  0
125130  1  0
128131  1  0
 17132  2  0
 15133  1  6
133134  1  0
134135  1  0
135136  2  0
135137  1  0
  6138  2  0
  4139  1  6
139140  1  0
140141  1  0
140142  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: 2000.47	Molecular Weight (Monoisotopic): 1999.2095	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