(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-11-(3-guanidinopropyl)-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: ALA5186410

PubChem CID: 168281045

Max Phase: Preclinical

Molecular Formula: C84H126N22O17

Molecular Weight: 1716.07

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](CCCNC(=N)N)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/C84H126N22O17/c1-10-46(4)68(82(121)106-37-23-33-66(106)80(119)97-50(8)83(122)123)105-72(111)49(7)94-75(114)60(30-18-20-34-85)100-76(115)62(32-22-36-90-84(88)89)99-71(110)48(6)96-79(118)65(41-54-43-92-59-29-17-15-27-56(54)59)102-77(116)61(31-19-21-35-86)98-70(109)47(5)95-78(117)63(38-45(2)3)103-81(120)69(51(9)107)104-67(108)44-93-74(113)64(40-53-42-91-58-28-16-14-26-55(53)58)101-73(112)57(87)39-52-24-12-11-13-25-52/h11-17,24-29,42-43,45-51,57,60-66,68-69,91-92,107H,10,18-23,30-41,44,85-87H2,1-9H3,(H,93,113)(H,94,114)(H,95,117)(H,96,118)(H,97,119)(H,98,109)(H,99,110)(H,100,115)(H,101,112)(H,102,116)(H,103,120)(H,104,108)(H,105,111)(H,122,123)(H4,88,89,90)/t46-,47-,48-,49-,50-,51+,57-,60-,61-,62-,63-,64-,65-,66-,68-,69-/m0/s1

Standard InChI Key: FSANIQWHWSOLLV-XANBLQFLSA-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: 1716.07	Molecular Weight (Monoisotopic): 1714.9671	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