(3S,6S,9S,12S)-12-(((S)-1-(((S)-1-amino-4-methyl-1-oxopentan-2-yl)amino)-1-oxohexan-2-yl)carbamoyl)-3-(4-aminobutyl)-1-((2S,5S,8S,11S,20S)-20-((2S,5S,8S,11S)-8-(4-aminobutyl)-11-benzyl-5-isopropyl-2-methyl-4,7,10,13,17-pentaoxo-3,6,9,12,16-pentaazaoctadecanamido)-2-(3-guanidinopropyl)-5-((R)-1-hydroxyethyl)-8-isopropyl-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-en-11-yl)-9-(3-guanidinopropyl)-6-(4-hydroxybenzyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazapentadecan-15-oic acid

ID: ALA5205891

PubChem CID: 168297614

Max Phase: Preclinical

Molecular Formula: C95H157N25O21

Molecular Weight: 1985.46

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@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](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]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C95H157N25O21/c1-13-14-32-63(80(130)112-69(77(98)127)51-54(2)3)108-82(132)68(41-42-73(125)126)111-79(129)65(35-28-48-104-92(99)100)110-86(136)71(53-61-37-39-62(123)40-38-61)113-81(131)66(34-23-27-47-97)114-91(141)95(12)45-25-18-16-15-17-24-44-94(11,90(140)115-67(36-29-49-105-93(101)102)84(134)118-76(58(9)121)88(138)117-75(56(6)7)89(139)120-95)119-78(128)57(8)106-87(137)74(55(4)5)116-83(133)64(33-22-26-46-96)109-85(135)70(52-60-30-20-19-21-31-60)107-72(124)43-50-103-59(10)122/h15-16,19-21,30-31,37-40,54-58,63-71,74-76,121,123H,13-14,17-18,22-29,32-36,41-53,96-97H2,1-12H3,(H2,98,127)(H,103,122)(H,106,137)(H,107,124)(H,108,132)(H,109,135)(H,110,136)(H,111,129)(H,112,130)(H,113,131)(H,114,141)(H,115,140)(H,116,133)(H,117,138)(H,118,134)(H,119,128)(H,120,139)(H,125,126)(H4,99,100,104)(H4,101,102,105)/b16-15-/t57-,58+,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-,75-,76-,94-,95-/m0/s1

Standard InChI Key: YHVHWTKDSPSZGQ-ZXOYCTPFSA-N

Molfile:

 
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125126  1  0
125127  1  0
123128  1  0
128129  2  0
128130  1  0
119131  1  6
131132  1  0
132133  1  0
133134  1  0
117135  2  0
116136  1  1
137136  1  0
138137  1  0
138139  2  0
138140  1  0
 91141  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: 1985.46	Molecular Weight (Monoisotopic): 1984.1986	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