(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-methyl-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-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazaoctadecan-18-oic acid

ID: ALA5191828

PubChem CID: 168286516

Max Phase: Preclinical

Molecular Formula: C96H160N28O21

Molecular Weight: 2042.51

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

Standard InChI: InChI=1S/C96H160N28O21/c1-11-12-31-63(81(135)118-70(77(99)131)52-55(2)3)112-84(138)69(41-42-74(129)130)116-80(134)66(34-26-48-107-92(100)101)115-87(141)72(54-61-37-39-62(127)40-38-61)119-82(136)65(33-21-25-47-98)117-88(142)75(56(4)5)122-91(145)96(10)45-23-16-14-13-15-22-44-95(9,90(144)120-68(36-28-50-109-94(104)105)83(137)113-67(35-27-49-108-93(102)103)85(139)121-76(58(7)125)89(143)124-96)123-78(132)57(6)110-79(133)64(32-20-24-46-97)114-86(140)71(53-60-29-18-17-19-30-60)111-73(128)43-51-106-59(8)126/h13-14,17-19,29-30,37-40,55-58,63-72,75-76,125,127H,11-12,15-16,20-28,31-36,41-54,97-98H2,1-10H3,(H2,99,131)(H,106,126)(H,110,133)(H,111,128)(H,112,138)(H,113,137)(H,114,140)(H,115,141)(H,116,134)(H,117,142)(H,118,135)(H,119,136)(H,120,144)(H,121,139)(H,122,145)(H,123,132)(H,124,143)(H,129,130)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/b14-13-/t57-,58+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,75-,76-,95-,96-/m0/s1

Standard InChI Key: LFKCBGSJIYYFNQ-QOAATTFESA-N

Molfile:

 
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 94 92  2  0
 95 94  1  0
 89 95  2  0
 87 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  1
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
103105  2  0
 98106  1  0
106107  2  0
106108  1  0
108109  1  0
109110  1  6
110111  1  0
111112  1  0
112113  2  0
112114  1  0
109115  1  0
115116  1  0
116117  1  0
117118  1  1
118119  1  0
119120  1  0
120121  1  0
117122  1  0
122123  2  0
122124  1  0
124125  1  0
125126  1  6
126127  1  0
127128  1  0
127129  1  0
125130  1  0
130131  1  0
130132  2  0
115133  2  0
 96134  2  0
 76135  2  0
136 67  1  0
137136  1  0
138137  1  0
139138  1  0
140139  2  0
141140  1  0
142141  1  0
143142  1  0
 32143  1  0
 28144  1  6
 17145  2  0
  7146  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: 2042.51	Molecular Weight (Monoisotopic): 2041.2313	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