(3S,6S,9S,12S,15S,18S)-1-((2S,5S,8S,11S,20S)-20-((S)-2-((S)-2-(3-acetamidopropanamido)-3-phenylpropanamido)-6-aminohexanamido)-5,8-bis(3-guanidinopropyl)-2,11,20-trimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-en-11-yl)-18-(((S)-1-(((S)-1-amino-4-methyl-1-oxopentan-2-yl)amino)-1-oxohexan-2-yl)carbamoyl)-9-(4-aminobutyl)-15-(3-guanidinopropyl)-12-(4-hydroxybenzyl)-3-isopropyl-6-methyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazahenicosan-21-oic acid

ID: ALA5205722

PubChem CID: 168297358

Max Phase: Preclinical

Molecular Formula: C95H158N28O20

Molecular Weight: 2012.49

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@@H](NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCNC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C95H158N28O20/c1-11-12-31-63(81(134)119-70(76(98)129)52-55(2)3)114-83(136)69(41-42-74(127)128)118-80(133)66(35-27-49-107-92(101)102)115-85(138)72(54-61-37-39-62(125)40-38-61)120-82(135)64(32-20-24-46-96)112-77(130)57(6)109-88(141)75(56(4)5)121-90(143)95(10)45-23-16-14-13-15-22-44-94(9,122-86(139)67(33-21-25-47-97)117-84(137)71(53-60-29-18-17-19-30-60)111-73(126)43-51-105-59(8)124)89(142)110-58(7)78(131)113-65(34-26-48-106-91(99)100)79(132)116-68(87(140)123-95)36-28-50-108-93(103)104/h13-14,17-19,29-30,37-40,55-58,63-72,75,125H,11-12,15-16,20-28,31-36,41-54,96-97H2,1-10H3,(H2,98,129)(H,105,124)(H,109,141)(H,110,142)(H,111,126)(H,112,130)(H,113,131)(H,114,136)(H,115,138)(H,116,132)(H,117,137)(H,118,133)(H,119,134)(H,120,135)(H,121,143)(H,122,139)(H,123,140)(H,127,128)(H4,99,100,106)(H4,101,102,107)(H4,103,104,108)/b14-13-/t57-,58-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-,94-,95-/m0/s1

Standard InChI Key: PWZJQLSAXKMJNX-FZCRXEEDSA-N

Molfile:

 
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119117  1  0
120119  1  0
120121  1  1
121122  1  0
122123  1  0
123124  1  0
124125  1  0
125126  2  0
125127  1  0
128120  1  0
128129  2  0
130128  1  0
131130  1  0
131132  1  1
132133  1  0
133134  1  0
134135  1  0
135136  1  0
136137  2  0
136138  1  0
139131  1  0
139140  2  0
141139  1  0
 73141  1  0
113142  2  0
 77143  1  0
 78143  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: 2012.49	Molecular Weight (Monoisotopic): 2011.2207	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