(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-8,11,20-tris(4-aminobutyl)-2-sec-butyl-29-((R)-1-hydroxyethyl)-26-isobutyl-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: ALA5206514

PubChem CID: 168295654

Max Phase: Preclinical

Molecular Formula: C84H126N20O17

Molecular Weight: 1688.05

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](CCCCN)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/C84H126N20O17/c1-10-47(4)69(83(119)104-38-24-34-67(104)81(117)95-51(8)84(120)121)103-73(109)50(7)92-76(112)61(31-18-21-35-85)98-77(113)62(32-19-22-36-86)96-72(108)49(6)94-80(116)66(42-55-44-90-60-30-17-15-28-57(55)60)100-78(114)63(33-20-23-37-87)97-71(107)48(5)93-79(115)64(39-46(2)3)101-82(118)70(52(9)105)102-68(106)45-91-75(111)65(41-54-43-89-59-29-16-14-27-56(54)59)99-74(110)58(88)40-53-25-12-11-13-26-53/h11-17,25-30,43-44,46-52,58,61-67,69-70,89-90,105H,10,18-24,31-42,45,85-88H2,1-9H3,(H,91,111)(H,92,112)(H,93,115)(H,94,116)(H,95,117)(H,96,108)(H,97,107)(H,98,113)(H,99,110)(H,100,114)(H,101,118)(H,102,106)(H,103,109)(H,120,121)/t47-,48-,49-,50-,51-,52+,58-,61-,62-,63-,64-,65-,66-,67-,69-,70-/m0/s1

Standard InChI Key: LEEBTLHVNWXXJW-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: 1688.05	Molecular Weight (Monoisotopic): 1686.9610	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