(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)-5-(4-aminobutyl)-20-((2S,5S,8S)-5-(4-aminobutyl)-8-benzyl-2-isopropyl-4,7,10,14-tetraoxo-3,6,9,13-tetraazapentadecanamido)-2-(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: ALA5185120

PubChem CID: 168282194

Max Phase: Preclinical

Molecular Formula: C96H160N26O21

Molecular Weight: 2014.50

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](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)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/C96H160N26O21/c1-11-12-32-64(81(132)116-71(78(100)129)53-56(2)3)111-84(135)70(42-43-75(127)128)115-80(131)68(36-28-50-106-93(101)102)114-88(139)73(55-62-38-40-63(125)41-39-62)117-82(133)65(33-20-25-47-97)110-79(130)58(6)108-91(142)95(9)45-23-15-13-14-16-24-46-96(10,92(143)118-69(37-29-51-107-94(103)104)83(134)112-67(35-22-27-49-99)86(137)120-77(59(7)123)90(141)122-95)121-89(140)76(57(4)5)119-85(136)66(34-21-26-48-98)113-87(138)72(54-61-30-18-17-19-31-61)109-74(126)44-52-105-60(8)124/h13-14,17-19,30-31,38-41,56-59,64-73,76-77,123,125H,11-12,15-16,20-29,32-37,42-55,97-99H2,1-10H3,(H2,100,129)(H,105,124)(H,108,142)(H,109,126)(H,110,130)(H,111,135)(H,112,134)(H,113,138)(H,114,139)(H,115,131)(H,116,132)(H,117,133)(H,118,143)(H,119,136)(H,120,137)(H,121,140)(H,122,141)(H,127,128)(H4,101,102,106)(H4,103,104,107)/b14-13-/t58-,59+,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,76-,77-,95-,96-/m0/s1

Standard InChI Key: VHDGASVCGHLVRW-ZQJHWFDXSA-N

Molfile:

 
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113114  1  0
114115  1  0
115116  1  0
115117  2  0
 89118  2  0
 52119  1  1
 43120  1  1
 42121  2  0
 40122  1  6
 39123  2  0
 31124  2  0
 29125  1  6
125126  1  0
127126  2  0
128127  1  0
129128  2  0
130129  1  0
131130  2  0
126131  1  0
129132  1  0
 17133  2  0
 15134  1  6
134135  1  0
135136  1  0
136137  2  0
136138  1  0
  6139  2  0
  4140  1  6
140141  1  0
141142  1  0
141143  1  0
M  END

Associated Targets(non-human)

DNA (609 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cell membrane (1233 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pseudomonas aeruginosa (123386 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 2014.50	Molecular Weight (Monoisotopic): 2013.2251	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(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source