(S)-2-((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)pyrrolidine-2-carboxamido)propanoic acid

ID: ALA5198721

PubChem CID: 168290041

Max Phase: Preclinical

Molecular Formula: C84H125N19O17

Molecular Weight: 1673.04

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)O

Standard InChI: InChI=1S/C84H125N19O17/c1-12-47(6)69(83(118)103-36-24-33-67(103)81(116)94-51(10)84(119)120)102-73(108)50(9)91-76(111)61(31-20-22-34-85)96-80(115)64(38-46(4)5)97-72(107)49(8)93-79(114)66(41-55-43-89-60-30-19-17-28-57(55)60)99-77(112)62(32-21-23-35-86)95-71(106)48(7)92-78(113)63(37-45(2)3)100-82(117)70(52(11)104)101-68(105)44-90-75(110)65(40-54-42-88-59-29-18-16-27-56(54)59)98-74(109)58(87)39-53-25-14-13-15-26-53/h13-19,25-30,42-43,45-52,58,61-67,69-70,88-89,104H,12,20-24,31-41,44,85-87H2,1-11H3,(H,90,110)(H,91,111)(H,92,113)(H,93,114)(H,94,116)(H,95,106)(H,96,115)(H,97,107)(H,98,109)(H,99,112)(H,100,117)(H,101,105)(H,102,108)(H,119,120)/t47-,48-,49-,50-,51-,52+,58-,61-,62-,63-,64-,65-,66-,67-,69-,70-/m0/s1

Standard InChI Key: ATLLTGXXUYPMHC-DRDFKTQLSA-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: 1673.04	Molecular Weight (Monoisotopic): 1671.9501	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