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Ombitasvir (ABT-267) - 10mM in DMSO, high purity , CAS No.1258226-87-7, Nonstructural protein 5A inhibitor
Basic Description
Synonyms
Ombitasvir | 1258226-87-7 | ABT-267 | Ombitasvir(ABT-267) | ABT267 | CHEBI:85183 | ABT 267 | Ombitasvir (USAN) | L-Prolinamide, 2,2'-[[(2S,5S)-1-[4-(1,1-dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[N-(methoxycarbonyl)-L-valyl- | OMBITASVIR [USAN] | 2302768X
Specifications & Purity
Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms
Ombitasvir (ABT-267) is an inhibitor of the HCV non-structural protein 5A with antiviral activity.
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Moligand™
Action Type
INHIBITOR
Mechanism of action
Nonstructural protein 5A inhibitor
Product Description
Information
Ombitasvir (ABT-267) Ombitasvir (ABT-267) is an inhibitor of the HCV non-structural protein 5A with antiviral activity.
Targets
NS5A
In vitro
Ombitasvir (ABT-267) is a hepatitis C virus (HCV) NS5A inhibitor with picomolar potency, pan-genotypic activity, and 50% effective concentrations (EC50s) of 0.82 to 19.3 pM against HCV genotypes 1 to 5 and 366 pM against genotype 6a. Ombitasvir has EC50s of 14.1 and 5.0 pM against genotype 1a-H77 and 1b-Con1 subgenomic replicons, respectively.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Peptides
Direct Parent
Dipeptides
Alternative Parents
Valine and derivatives Proline and derivatives Alpha amino acid amides Phenylpyrrolidines Phenylpropanes Anilides Pyrrolidinecarboxamides Aniline and substituted anilines N-arylamides N-acylpyrrolidines Dialkylarylamines Aralkylamines Tertiary carboxylic acid amides Pyrroles Methylcarbamates Secondary carboxylic acid amides Organic carbonic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Alpha-dipeptide - Valine or derivatives - Proline or derivatives - Alpha-amino acid amide - 1-phenylpyrrolidine - 2-phenylpyrrolidine - Alpha-amino acid or derivatives - Phenylpropane - Anilide - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Tertiary aliphatic/aromatic amine - N-arylamide - Dialkylarylamine - Aniline or substituted anilines - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Tertiary carboxylic acid amide - Methylcarbamate - Pyrrole - Pyrrolidine - Tertiary amine - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
External Descriptors
carbamate ester - dipeptide - pyrrolidines - ring assembly - aromatic amide
Data sources
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.
Product Properties
ALogP
7.103
HBD Count
4
Rotatable Bond
16
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
INCHI
InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
PIDFDZJZLOTZTM-KHVQSSSXSA-N
Smiles
CC(C)C(C(=O)N1CCCC1C(=O)NC2=CC=C(C=C2)C3CCC(N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC
Isomeric SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=CC=C(C=C2)[C@@H]3CC[C@H](N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
PubChem CID
54767916
Molecular Weight
894.11
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mg / mL) Max Solubility
100
DMSO(mM) Max Solubility
111.84306181566
Molecular Weight
894.100 g/mol
XLogP3
7.900
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
16
Exact Mass
893.505 Da
Monoisotopic Mass
893.505 Da
Topological Polar Surface Area
179.000 Ų
Heavy Atom Count
65
Formal Charge
0
Complexity
1540.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
6
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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