netarsudil - Moligand™ , Inhibitor of Rho associated coiled-coil containing protein kinase 1;Inhibitor of Rho associated coiled-coil containing protein kinase 2, CAS No.1254032-66-0, Inhibitor of Rho associated coiled-coil containing protein kinase 1;Inhibitor of Rho associated coiled-coil containing protein kinase 2

CAS: 1254032-66-0 Cat. No.: N612224 EC Number: 817-239-9 PubChem CID: 66599893

GRADE & PURITY Moligand™

Synonyms

Netarsudil | NETARSUDIL [MI] | UNII-W6I5QDT7QI | NETARSUDIL [WHO-DD] | SCHEMBL16036278 | BDBM50546247 | Q27292390 | Benzoic acid, 2,4-dimethyl-, (4-((1S)-1-(aminomethyl)-2-(6-isoquinolinylamino)-2-oxoethyl)phenyl)methyl ester | [4-[(2S)-3-amino-1-(isoquin

Storage

Room temperature

Specifications

Synonyms

Netarsudil | NETARSUDIL [MI] | UNII-W6I5QDT7QI | NETARSUDIL [WHO-DD] | SCHEMBL16036278 | BDBM50546247 | Q27292390 | Benzoic acid, 2, 4-dimethyl-, (4-((1S)-1-(aminomethyl)-2-(6-isoquinolinylamino)-2-oxoethyl)phenyl)methyl ester | [4-[(2S)-3-amino-1-(isoquin

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Rho associated coiled-coil containing protein kinase 1;Inhibitor of Rho associated coiled-coil containing protein kinase 2

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
• IUPAC Name: [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
• InChIKey: OURRXQUGYQRVML-AREMUKBSSA-N
• INCHI: 1S/C28H27N3O3/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/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)/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
• Alternate CAS: 1254032-66-0
• PubChem CID: 66599893
• MeSH Entry Terms: AR-13324;netarsudil

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: Phenylacetamides Aromatic monoterpenoids Isoquinolines and derivatives Benzoic acid esters Bicyclic monoterpenoids Benzyloxycarbonyls m-Xylenes N-arylamides Benzoyl derivatives Aralkylamines Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta amino acid or derivatives - Isoquinoline - Monoterpenoid - Bicyclic monoterpenoid - P-cymene - Phenylacetamide - Benzyloxycarbonyl - Benzoate ester - Aromatic monoterpenoid - Benzoic acid or derivatives - N-arylamide - Benzoyl - Xylene - M-xylene - Aralkylamine - Benzenoid - Pyridine - Monocyclic benzene moiety - Heteroaromatic compound - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carbonyl group - Organooxygen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Primary aliphatic 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

Associated Targets(Human)

ROCK2 Tclin Rho-associated protein kinase 2 (3 Activities)

Discover Target: ROCK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ROCK1 Tclin Rho-associated protein kinase 1 (0 Activities)

Discover Target: ROCK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 453.500 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 453.205 Da
• Monoisotopic Mass: 453.205 Da
• Topological Polar Surface Area: 94.300 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 678.000
• 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: 1