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methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut, Nonstructural protein 5A inhibitor

COA

Molecular Weight: 929.1
PubChem CID: 127021097

In stock

Item Number

M671328

Grouped product items
SKU	Size	Availability	Price	Qty
M671328-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90

Basic Description

Synonyms	CHEMBL3833385
Action Type	INHIBITOR
Mechanism of action	Nonstructural protein 5A inhibitor

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Valine and derivatives

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Valine and derivatives
Alternative Parents	Alpha amino acid amides Indoles N-acylpyrrolidines 2,5-disubstituted thiazoles Benzenoids Tertiary carboxylic acid amides Pyrroles Methylcarbamates Imidazoles Heteroaromatic compounds Organic carbonic acids and derivatives Oxacyclic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Valine or derivatives - Alpha-amino acid amide - Indole - Indole or derivatives - N-acylpyrrolidine - 2,5-disubstituted 1,3-thiazole - Benzenoid - Methylcarbamate - Azole - Imidazole - Pyrrole - Pyrrolidine - Tertiary carboxylic acid amide - Thiazole - Carbamic acid ester - Heteroaromatic compound - Carbonic acid derivative - Carboxamide group - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-6-(2-cyclopropyl-1,3-thiazol-5-yl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobut
INCHI	InChI=1S/C49H56N10O7S/c1-25(2)40(55-48(62)64-5)45(60)57-17-7-9-35(57)42-50-22-32(53-42)28-14-16-34-30(19-28)20-37-31-15-13-29(21-38(31)66-47(59(34)37)39-24-52-44(67-39)27-11-12-27)33-23-51-43(54-33)36-10-8-18-58(36)46(61)41(26(3)4)56-49(63)65-6/h13-16,19-
InChIKey	LTSZWQVAHDFPNW-PRMCSTHUSA-N
Smiles	CC(C)C(C(=O)N1CCCC1C2=NC=C(N2)C3=CC4=C(C=C3)N5C(OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)C8CCCN8C(=O)C(C(C)C)NC(=O)OC)C9=CN=C(S9)C1CC1)NC(=O)OC
Isomeric SMILES	CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)C9=CN=C(S9)C1CC1)NC(=O)OC
Molecular Weight	929.1
Reaxy-Rn	35442611
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35442611&ln=

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