(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)-2,8-dibenzyl-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: ALA5190909

PubChem CID: 168286030

Max Phase: Preclinical

Molecular Formula: C100H160N28O21

Molecular Weight: 2090.56

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](Cc2ccccc2)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/C100H160N28O21/c1-9-10-34-67(84(138)122-74(81(103)135)55-59(2)3)117-88(142)73(44-45-79(133)134)121-83(137)70(37-27-51-111-96(104)105)120-91(145)76(58-65-40-42-66(131)43-41-65)123-85(139)68(35-21-25-49-101)116-82(136)60(4)114-94(148)99(7)47-23-13-11-12-14-24-48-100(8,95(149)125-72(39-29-53-113-98(108)109)87(141)118-71(38-28-52-112-97(106)107)89(143)126-80(61(5)129)93(147)128-99)127-92(146)77(57-64-32-19-16-20-33-64)124-86(140)69(36-22-26-50-102)119-90(144)75(56-63-30-17-15-18-31-63)115-78(132)46-54-110-62(6)130/h11-12,15-20,30-33,40-43,59-61,67-77,80,129,131H,9-10,13-14,21-29,34-39,44-58,101-102H2,1-8H3,(H2,103,135)(H,110,130)(H,114,148)(H,115,132)(H,116,136)(H,117,142)(H,118,141)(H,119,144)(H,120,145)(H,121,137)(H,122,138)(H,123,139)(H,124,140)(H,125,149)(H,126,143)(H,127,146)(H,128,147)(H,133,134)(H4,104,105,111)(H4,106,107,112)(H4,108,109,113)/b12-11-/t60-,61+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,80-,99-,100-/m0/s1

Standard InChI Key: TUJLAOKCELGTRB-WRGASVPZSA-N

Molfile:

 
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 77 78  2  0
 77 79  1  0
 72 80  1  0
 80 81  2  0
 80 82  1  0
 82 83  1  0
 83 84  1  6
 84 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 83 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  1
 92 93  1  0
 93 94  1  0
 94 95  1  0
 91 96  1  0
 96 97  2  0
 96 98  1  0
 98 99  1  0
 99100  1  6
100101  1  0
101102  1  0
101103  1  0
 99104  1  0
104105  2  0
104106  1  0
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 70108  2  0
 50109  2  0
110 43  1  0
111110  1  0
111112  2  0
113111  1  0
113114  1  0
114115  1  1
114116  1  0
113117  1  6
118117  1  0
118119  2  0
120118  1  0
120121  1  6
121122  1  0
122123  1  0
123124  1  0
124125  1  0
125126  2  0
125127  1  0
128120  1  0
129128  1  0
129130  2  0
131129  1  0
131132  1  6
132133  1  0
133134  1  0
134135  1  0
135136  1  0
136137  2  0
136138  1  0
139131  1  0
140139  1  0
 33140  1  0
140141  2  0
 29142  1  1
142143  1  0
144143  2  0
145144  1  0
146145  2  0
147146  1  0
148147  2  0
143148  1  0
 18149  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: 2090.56	Molecular Weight (Monoisotopic): 2089.2313	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