PF-07104091 - Moligand™, ≥98% , CAS No.2460249-19-6

CAS: 2460249-19-6 Cat. No.: P612750 Molecular Weight: 404.46

GRADE & PURITY Moligand™, ≥98%

Synonyms

GTPL11525 | TAGTOCICLIB [USAN] | AKOS040759947 | SCHEMBL22286775 | (1R,3S)-3-(3-(3-(methoxymethyl)-1-methyl-1H-pyrazole-5-carboxamido)-1H-pyrazol-5-yl)cyclopentyl isopropylcarbamate | XBD0JF5EHJ | Carbamic acid, N-(1-methylethyl)-, (1R,3S)-3-[5-[[[3-(meth

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Specifications

Synonyms

GTPL11525 | TAGTOCICLIB [USAN] | AKOS040759947 | SCHEMBL22286775 | (1R, 3S)-3-(3-(3-(methoxymethyl)-1-methyl-1H-pyrazole-5-carboxamido)-1H-pyrazol-5-yl)cyclopentyl isopropylcarbamate | XBD0JF5EHJ | Carbamic acid, N-(1-methylethyl)-, (1R, 3S)-3-[5-[[[3-(meth

Specifications & Purity

Moligand™, ≥98%

Storage

Protected from light, 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™

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528766608
• Canonical Smiles: CC(C)NC(=O)OC1CCC(C1)C2=CC(=NN2)NC(=O)C3=CC(=NN3C)COC
• IUPAC Name: [(1R,3S)-3-[3-[[5-(methoxymethyl)-2-methylpyrazole-3-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
• InChIKey: MTNBRBDFNSGQKB-GXTWGEPZSA-N
• INCHI: 1S/C19H28N6O4/c1-11(2)20-19(27)29-14-6-5-12(7-14)15-9-17(23-22-15)21-18(26)16-8-13(10-28-4)24-25(16)3/h8-9,11-12,14H,5-7,10H2,1-4H3,(H,20,27)(H2,21,22,23,26)/t12-,14+/m0/s1
• Isomeric SMILES: CC(C)NC(=O)O[C@@H]1CC[C@@H](C1)C2=CC(=NN2)NC(=O)C3=CC(=NN3C)COC
• Molecular Weight: 404.46

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

• 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
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Pyrazole-5-carboxamides N-acyl amines Imidolactams Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Amidrazones Hydrazones Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Pyrazole-5-carboxamide - Imidolactam - N-acyl-amine - Heteroaromatic compound - Carbamic acid ester - Pyrazole - Azole - Carbonic acid derivative - Carboxamide group - Carboxylic acid amidrazone - Azacycle - Organoheterocyclic compound - Hydrazone - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

• Molecular Weight: 404.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 404.217 Da
• Monoisotopic Mass: 404.217 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 577.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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