Lufotrelvir (PF-07304814) - Moligand™, ≥96% , CAS No.2468015-78-1

CAS: 2468015-78-1 Cat. No.: L406648 Molecular Weight: 552.51 PubChem CID: 154699467

GRADE & PURITY Moligand™, ≥96%

Synonyms

Lufotrelvir [WHO-DD] | EX-A4702 | LUFOTRELVIR [INN] | 4-Methoxy-N-((2S)-4-methyl-1-oxo-1-(((2S)-3-oxo-1-((3S)-2-oxopyrrolidin-3-yl)-4-(phosphonooxy)butan-2-yl)amino)pentan-2-yl)-1H-indole-2-carboxamide | Lufotrelvir | (3S)-3-{[(2S)-2-{[(4-methoxy-1H-indol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Lufotrelvir [WHO-DD] | EX-A4702 | LUFOTRELVIR [INN] | 4-Methoxy-N-((2S)-4-methyl-1-oxo-1-(((2S)-3-oxo-1-((3S)-2-oxopyrrolidin-3-yl)-4-(phosphonooxy)butan-2-yl)amino)pentan-2-yl)-1H-indole-2-carboxamide | Lufotrelvir | (3S)-3-{[(2S)-2-{[(4-methoxy-1H-indol

Specifications & Purity

Moligand™, ≥96%

Storage

Store at -20°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

Purity

≥96%

Product Properties

• HBD Count: 6
• Rotatable Bond: 13

Names and Identifiers

• Pubchem Sid: 504773646
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773646
• Canonical Smiles: CC(C)CC(C(=O)NC(CC1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)C2=CC3=C(N2)C=CC=C3OC
• IUPAC Name: [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dihydrogen phosphate
• InChIKey: FQKALOFOWPDTED-WBAXXEDZSA-N
• INCHI: 1S/C24H33N4O9P/c1-13(2)9-18(28-24(32)19-11-15-16(26-19)5-4-6-21(15)36-3)23(31)27-17(10-14-7-8-25-22(14)30)20(29)12-37-38(33,34)35/h4-6,11,13-14,17-18,26H,7-10,12H2,1-3H3,(H,25,30)(H,27,31)(H,28,32)(H2,33,34,35)/t14-,17-,18-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COP(=O)(O)O)NC(=O)C2=CC3=C(N2)C=CC=C3OC
• Alternate CAS: 2468015-78-1
• PubChem CID: 154699467
• MeSH Entry Terms: ((3S)-3-((2S)-2-((4-methoxy-1H-indol-2-yl)formamido)-4-methylpentanamido)-2-oxo-4-((3S)-2-oxopyrrolidin-3-yl)butoxy)phosphonic acid;(14C)-PF-07304814;14C labeled PF-07304814;14C-PF-07304814;4-methoxy-N-((2S)-4-methyl-1-oxo-1-(((2S)-3-oxo-1-((3S)-2-oxopyrr
• Molecular Weight: 552.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: Indoles Pyrrole carboxamides Anisoles 2-heteroaryl carboxamides Monoalkyl phosphates Alkyl aryl ethers Substituted pyrroles Monosaccharides Pyrrolines Heteroaromatic compounds Cyclic carboximidic acids Secondary carboxylic acid amides Lactims Ketones Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - Indole - 2-heteroaryl carboxamide - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxamide - Anisole - Monoalkyl phosphate - Alkyl aryl ether - Benzenoid - Alkyl phosphate - Substituted pyrrole - Phosphoric acid ester - Organic phosphoric acid derivative - Monosaccharide - Heteroaromatic compound - Cyclic carboximidic acid - Pyrroline - Pyrrole - Lactim - Secondary carboxylic acid amide - Ketone - Carboxamide group - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Carboxylic acid derivative - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached to an indole.
• External Descriptors: Not available

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.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO, highest concentration (MG/ML) : 100, highest concentration (mM) : 180.99; Soluble in water, highest concentration (MG/ML) : 50, highest concentration (mM) : 90.5
• Molecular Weight: 552.500 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 13
• Exact Mass: 552.199 Da
• Monoisotopic Mass: 552.199 Da
• Topological Polar Surface Area: 196.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 927.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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