H 1152 dihydrochloride - 10mM in DMSO , CAS No.871543-07-6

CAS: 871543-07-6 Cat. No.: H426585 Molecular Weight: 392.34 PubChem CID: 11560225

GRADE & PURITY 10mM in DMSO

Synonyms

brd7446 dihydrochloride | F84963 | A900038 | H-1152 2HCl | BCP25257 | (S)-(+)-2-Methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]-hexahydro-1H-1,4-diazepine dihydrochloride | BTA46258 | 4-methyl-5-[(2S)-2-methyl-1,4-diazepane-1-sulfonyl]isoquinoline dihydroch

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Shipped at room temperature. Store at -20°C.

Specifications

Synonyms

brd7446 dihydrochloride | F84963 | A900038 | H-1152 2HCl | BCP25257 | (S)-(+)-2-Methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]-hexahydro-1H-1, 4-diazepine dihydrochloride | BTA46258 | 4-methyl-5-[(2S)-2-methyl-1, 4-diazepane-1-sulfonyl]isoquinoline dihydroch

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

Highly specific, potent, cell permeable\xa0and ATP-competitive inhibitor of G-protein Rho-associated kinase (ROCK: K i =1.6nM). Cell-permeable isoquinolinesulfonamide compound.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C.Cl.Cl
• IUPAC Name: 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline;dihydrochloride
• InChIKey: BFOPDSJOLUQULZ-GXKRWWSZSA-N
• INCHI: 1S/C16H21N3O2S.2ClH/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2;;/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3;2*1H/t13-;;/m0../s1
• Isomeric SMILES: C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)C.Cl.Cl
• PubChem CID: 11560225
• Molecular Weight: 392.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Methylpyridines 1,4-diazepanes Organosulfonamides Benzenoids Sulfonyls Heteroaromatic compounds Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - 1,4-diazepane - Diazepane - Methylpyridine - Pyridine - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Secondary amine - Secondary aliphatic amine - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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

• Molecular Weight: 392.300 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 391.089 Da
• Monoisotopic Mass: 391.089 Da
• Topological Polar Surface Area: 70.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 476.000
• 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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