(3S,6S,9S,15S,18S,21S,24S,27S)-24-(2-amino-2-oxoethyl)-21-(3-amino-3-oxopropyl)-18,27-bis(4-aminobutyl)-1-((S)-1-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,35S,38S)-17,35-bis((1H-indol-3-yl)methyl)-38-amino-8,20-bis(4-aminobutyl)-2-sec-butyl-29-((R)-1-hydroxyethyl)-11,26-diisobutyl-5,14,23-trimethyl-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxo-39-phenyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazanonatriacontane)pyrrolidin-2-yl)-3,6-dimethyl-9,15-bis(2-(methylthio)ethyl)-1,4,7,10,13,16,19,22,25-nonaoxo-2,5,8,11,14,17,20,23,26-nonaazaoctacosan-28-oic acid

ID: ALA5175912

PubChem CID: 168274550

Max Phase: Preclinical

Molecular Formula: C120H189N31O27S2

Molecular Weight: 2562.16

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI: InChI=1S/C120H189N31O27S2/c1-15-66(6)98(119(176)151-51-31-42-93(151)117(174)136-67(7)100(157)132-68(8)101(158)139-85(45-52-179-13)106(163)130-62-96(155)137-86(46-53-180-14)112(169)140-83(40-25-29-49-123)109(166)142-84(43-44-94(126)153)111(168)147-92(59-95(127)154)116(173)143-87(120(177)178)41-26-30-50-124)150-104(161)71(11)133-108(165)81(38-23-27-47-121)141-115(172)89(55-65(4)5)144-103(160)70(10)135-114(171)91(58-75-61-129-80-37-22-20-35-77(75)80)146-110(167)82(39-24-28-48-122)138-102(159)69(9)134-113(170)88(54-64(2)3)148-118(175)99(72(12)152)149-97(156)63-131-107(164)90(57-74-60-128-79-36-21-19-34-76(74)79)145-105(162)78(125)56-73-32-17-16-18-33-73/h16-22,32-37,60-61,64-72,78,81-93,98-99,128-129,152H,15,23-31,38-59,62-63,121-125H2,1-14H3,(H2,126,153)(H2,127,154)(H,130,163)(H,131,164)(H,132,157)(H,133,165)(H,134,170)(H,135,171)(H,136,174)(H,137,155)(H,138,159)(H,139,158)(H,140,169)(H,141,172)(H,142,166)(H,143,173)(H,144,160)(H,145,162)(H,146,167)(H,147,168)(H,148,175)(H,149,156)(H,150,161)(H,177,178)/t66-,67-,68-,69-,70-,71-,72+,78-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,98-,99-/m0/s1

Standard InChI Key: RRIZWEIDCOENDH-FIMRZIRKSA-N

Molfile:

 
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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: 2562.16	Molecular Weight (Monoisotopic): 2560.3811	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. Monteiro ML, Lima DB, Freire KA, Nicolaski Pedron C, Magalhães EP, Silva BP, García-Jareño AB, De Oliveira CS, Nunes JVS, Marinho MM, Menezes RRPPB, Orzaéz M, Oliveira Junior VX, Martins AMC.. (2022) Rational design of a trypanocidal peptide derived from Dinoponera quadriceps venom., 241 [PMID:35933786] [10.1016/j.ejmech.2022.114624]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source