Dorzolamide HCl - ≥98% , Carbonic anhydrase II inhibitor, CAS No.130693-82-2, Carbonic anhydrase II inhibitor

CAS: 130693-82-2 Cat. No.: D129824 Molecular Weight: 360.9 Beilstein Registry Number: 5896026 EC Number: 620-304-2

GRADE & PURITY ≥98%

Synonyms

Dorzolomide hydrochloride | (4S,trans)-4-(ethylamino)-6-methyl-5,6-dihydro-4H-thieno(2,3-b)thiopyran-2-sulfonamide 7,7-dioxide hydrochloride | AKOS000304216 | CAS-130693-82-2 | HY-B0109A | MK 0507 | MK-0507 | Dorzolamide (hydrochloride) | DORZOLAMIDE HYDR

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Dorzolamide HCl is a carbonic anhydrase inhibitor.
An inhibitor of carbonic anhydrase.

Specifications

Synonyms

Dorzolomide hydrochloride | (4S, trans)-4-(ethylamino)-6-methyl-5, 6-dihydro-4H-thieno(2, 3-b)thiopyran-2-sulfonamide 7, 7-dioxide hydrochloride | AKOS000304216 | CAS-130693-82-2 | HY-B0109A | MK 0507 | MK-0507 | Dorzolamide (hydrochloride) | DORZOLAMIDE HYDR

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Dorzolamide Hcl(L671152 Hcl; MK507 Hcl) is an anti glaucoma agent which is a carbonic anhydrase inhibitor. .Potent and selective carbonic anhydrase II inhibitor (IC 50 values are 0.2, 43 and 52 nM for CA II, IV and IX respectively). Decreases the product

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Action Type

INHIBITOR

Mechanism of action

Carbonic anhydrase II inhibitor

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764348
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764348
• Canonical Smiles: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C.Cl
• IUPAC Name: (4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide;hydrochloride
• InChIKey: OSRUSFPMRGDLAG-QMGYSKNISA-N
• INCHI: 1S/C10H16N2O4S3.ClH/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16;/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16);1H/t6-,8-;/m0./s1
• Isomeric SMILES: CCN[C@H]1C[C@@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C.Cl
• Alternate CAS: 120279-96-1
• Molecular Weight: 360.9
• Beilstein: 5896026
• Reaxy-Rn: 8518917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8518917&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 2,3,5-trisubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 2,3,5-trisubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3,5-trisubstituted thiophenes
• Alternative Parents: Aralkylamines Thiopyrans Organosulfonamides Sulfones Heteroaromatic compounds Aminosulfonyl compounds Dialkylamines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Aralkylamine - Organosulfonic acid amide - Thiopyran - Sulfone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organosulfur compound - Organopnictogen compound - Organic oxide - Hydrochloride - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- and C5-positions.
• External Descriptors: hydrochloride - organoammonium salt

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)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Oryctolagus cuniculus (11301 Activities)

Explore this target

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (14 mg/ml at 25 °C), methanol, DMSO (<1 mg/ml at 25 °C), ethanol (sparingly), and DMF (sparingly).
• Specific Rotation[α]: -8° (C=1,MeOH)
• Melt Point(°C): 281 °C(dec.)
• Molecular Weight: 360.900 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 360.004 Da
• Monoisotopic Mass: 360.004 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 534.000
• 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: 2

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