(2S,5S,8S,11S,20S)-N-((4S,7S,10S,13S,16S,19S,22S)-26-amino-10,19-bis(4-aminobutyl)-7-butyl-4-carbamoyl-13-(3-guanidinopropyl)-16-isopropyl-2-methyl-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexaazahexacosan-22-yl)-20-((2S,5S,8S)-5-(4-aminobutyl)-8-benzyl-2-isopropyl-4,7,10,14-tetraoxo-3,6,9,13-tetraazapentadecanamido)-2,5-bis(3-guanidinopropyl)-8-isopropyl-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxamide

ID: ALA5202804

PubChem CID: 168293366

Max Phase: Preclinical

Molecular Formula: C97H174N30O17

Molecular Weight: 2032.65

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](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)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](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C97H174N30O17/c1-13-14-37-64(81(133)120-72(78(102)130)56-58(2)3)114-79(131)65(38-22-28-48-98)115-80(132)68(42-32-52-110-93(103)104)119-88(140)75(59(4)5)123-84(136)66(39-23-29-49-99)116-82(134)70(41-25-31-51-101)121-91(143)96(11)46-26-17-15-16-18-27-47-97(12,92(144)122-71(44-34-54-112-95(107)108)83(135)117-69(43-33-53-111-94(105)106)86(138)125-77(61(8)9)90(142)126-96)127-89(141)76(60(6)7)124-85(137)67(40-24-30-50-100)118-87(139)73(57-63-35-20-19-21-36-63)113-74(129)45-55-109-62(10)128/h15-16,19-21,35-36,58-61,64-73,75-77H,13-14,17-18,22-34,37-57,98-101H2,1-12H3,(H2,102,130)(H,109,128)(H,113,129)(H,114,131)(H,115,132)(H,116,134)(H,117,135)(H,118,139)(H,119,140)(H,120,133)(H,121,143)(H,122,144)(H,123,136)(H,124,137)(H,125,138)(H,126,142)(H,127,141)(H4,103,104,110)(H4,105,106,111)(H4,107,108,112)/b16-15-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,75-,76-,77-,96-,97-/m0/s1

Standard InChI Key: ZQRKFURVQNLMKM-JFXCAHDDSA-N

Molfile:

 
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110111  1  0
110112  1  0
113109  1  0
114113  1  0
114115  2  0
116114  1  0
116117  1  6
117118  1  0
118119  1  0
119120  1  0
120121  1  0
122116  1  0
123122  1  0
123124  2  0
125123  1  0
125126  1  1
126127  1  0
127128  1  0
128129  2  0
129130  1  0
130131  2  0
131132  1  0
132127  2  0
133125  1  0
134133  1  0
134135  2  0
136134  1  0
137136  1  0
138137  1  0
139138  1  0
139140  1  0
139141  2  0
 61142  1  0
  2143  1  0
  2144  1  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: 2032.65	Molecular Weight (Monoisotopic): 2031.3673	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