(3S,6S,9S,12S,15S)-15-(((2S)-1-(((2S)-1-((2-(((2S,3S)-1-(2-(((S)-1-(((S)-1-(((S)-1-amino-5-guanidino-1-oxopentan-2-yl)amino)-3-hydroxy-1-oxopropan-2-yl)amino)-3-hydroxy-1-oxopropan-2-yl)carbamoyl)pyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl)amino)-2-oxoethyl)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-isopropyl-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: ALA5202064

PubChem CID: 168291625

Max Phase: Preclinical

Molecular Formula: C121H203N37O29

Molecular Weight: 2640.18

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](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC

Standard InChI: InChI=1S/C121H203N37O29/c1-13-15-36-77(100(172)148-84(61-67(3)4)98(170)138-64-91(165)153-94(69(7)14-2)113(185)158-60-33-43-89(158)110(182)151-88(66-160)109(181)150-87(65-159)108(180)141-76(96(124)168)39-29-55-134-116(125)126)143-103(175)83(48-49-92(166)167)147-99(171)80(40-30-56-135-117(127)128)146-107(179)86(63-74-44-46-75(163)47-45-74)149-101(173)78(37-23-27-53-122)142-97(169)70(8)139-114(186)120(11)51-25-18-16-17-19-26-52-121(12,115(187)152-82(42-32-58-137-119(131)132)102(174)144-81(41-31-57-136-118(129)130)105(177)155-95(71(9)161)112(184)157-120)156-111(183)93(68(5)6)154-104(176)79(38-24-28-54-123)145-106(178)85(62-73-34-21-20-22-35-73)140-90(164)50-59-133-72(10)162/h16-17,20-22,34-35,44-47,67-71,76-89,93-95,159-161,163H,13-15,18-19,23-33,36-43,48-66,122-123H2,1-12H3,(H2,124,168)(H,133,162)(H,138,170)(H,139,186)(H,140,164)(H,141,180)(H,142,169)(H,143,175)(H,144,174)(H,145,178)(H,146,179)(H,147,171)(H,148,172)(H,149,173)(H,150,181)(H,151,182)(H,152,187)(H,153,165)(H,154,176)(H,155,177)(H,156,183)(H,157,184)(H,166,167)(H4,125,126,134)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)/b17-16-/t69-,70-,71+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89?,93-,94-,95-,120-,121-/m0/s1

Standard InChI Key: CRBQSUIRLSPKAT-AXCCXHNTSA-N

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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: 2640.18	Molecular Weight (Monoisotopic): 2638.5547	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