Netarsudil Mesylate - Moligand™,≥99% , CAS No.1422144-42-0

CAS: 1422144-42-0 Cat. No.: N1060193 Molecular Weight: 645.74 EC Number: 960-470-6

GRADE & PURITY Moligand™, ≥99%

Synonyms

(S)-4-(3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate dimethanesulfonate

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

(S)-4-(3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2, 4-dimethylbenzoate dimethanesulfonate

Specifications & Purity

Moligand™, ≥99%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)C(CN)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C.CS(=O)(=O)O.CS(=O)(=O)O
• IUPAC Name: [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methanesulfonic acid
• InChIKey: QQDRLKRHJOAQDC-FBHGDYMESA-N
• INCHI: 1S/C28H27N3O3.2CH4O3S/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24;2*1-5(2,3)4/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H3,(H,2,3,4)/t26-;;/m1../s1
• Isomeric SMILES: CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)[C@@H](CN)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C.CS(=O)(=O)O.CS(=O)(=O)O
• Alternate CAS: 1422144-42-0
• MeSH Entry Terms: AR-13324;netarsudil
• Molecular Weight: 645.74

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 Beta 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: Beta amino acids and derivatives
• Alternative Parents: Benzoic acid esters Phenylacetamides Benzyloxycarbonyls Bicyclic monoterpenoids Aromatic monoterpenoids Isoquinolines and derivatives m-Xylenes Benzoyl derivatives N-arylamides Aralkylamines Pyridines and derivatives Sulfonyls Organosulfonic acids Alkanesulfonic acids Methanesulfonates Heteroaromatic compounds Carboxylic acid esters Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides
• Molecular Framework: Not available
• Substituents: Beta amino acid or derivatives - P-cymene - Aromatic monoterpenoid - Benzoate ester - Benzyloxycarbonyl - Bicyclic monoterpenoid - Isoquinoline - Phenylacetamide - Monoterpenoid - Benzoic acid or derivatives - M-xylene - Xylene - Benzoyl - N-arylamide - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyridine - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Methanesulfonate - Alkanesulfonic acid - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Carbonyl group - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Organosulfur compound - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 645.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 645.181 Da
• Monoisotopic Mass: 645.181 Da
• Topological Polar Surface Area: 220.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 770.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 3

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