(S)-2-((S)-1-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S)-17-((1H-indol-3-yl)methyl)-32-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-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazadotriacontane)pyrrolidine-2-carboxamido)propanoic acid

ID: ALA5193192

PubChem CID: 168287018

Max Phase: Preclinical

Molecular Formula: C64H106N16O15

Molecular Weight: 1339.65

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)CN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O

Standard InChI: InChI=1S/C64H106N16O15/c1-12-35(6)51(63(93)80-27-19-24-49(80)61(91)72-39(10)64(94)95)79-55(85)38(9)69-56(86)44(22-15-17-25-65)74-60(90)47(29-34(4)5)75-54(84)37(8)71-59(89)48(30-41-32-68-43-21-14-13-20-42(41)43)76-57(87)45(23-16-18-26-66)73-53(83)36(7)70-58(88)46(28-33(2)3)77-62(92)52(40(11)81)78-50(82)31-67/h13-14,20-21,32-40,44-49,51-52,68,81H,12,15-19,22-31,65-67H2,1-11H3,(H,69,86)(H,70,88)(H,71,89)(H,72,91)(H,73,83)(H,74,90)(H,75,84)(H,76,87)(H,77,92)(H,78,82)(H,79,85)(H,94,95)/t35-,36-,37-,38-,39-,40+,44-,45-,46-,47-,48-,49-,51-,52-/m0/s1

Standard InChI Key: QGWZEOPVXJWSLE-QMBGRAJASA-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: 1339.65	Molecular Weight (Monoisotopic): 1338.8024	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