dorzolamide - Moligand™ , Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 14;Inhibitor of carbonic anhydrase 7, CAS No.120279-95-0, Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 14;Inhibitor of carbonic anhydrase 7

CAS: 120279-95-0 Cat. No.: D609952 Formula: C₁₀H₁₆N₂O₄S₃ Molecular Weight: 324.44 EC Number: 112-406-6

GRADE & PURITY Moligand™

Synonyms

BDBM13054 | Dorzolamide hydrochloride specified impurity A [EP] | 4R,6R-DORZOLAMIDE | DORZOLAMIDE, (TRANS)-(+)- | (2R,4R)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b]thiopyran-6-sulfonamide | Dorzolamide, 4R,6R- | Dorzolamide impurit

Storage

Room temperature

Specifications

Synonyms

BDBM13054 | Dorzolamide hydrochloride specified impurity A [EP] | 4R,6R-DORZOLAMIDE | DORZOLAMIDE, (TRANS)-(+)- | (2R,4R)-4-(ethylamino)-2-methyl-1,1-dioxo-2H,3H,4H-1$l^{6},7-thieno[2,3-b]thiopyran-6-sulfonamide | Dorzolamide, 4R,6R- | Dorzolamide impurit

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 14;Inhibitor of carbonic anhydrase 7

Names and Identifiers

• Canonical Smiles: CCNC1CC(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
• IUPAC Name: (4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
• InChIKey: IAVUPMFITXYVAF-HTRCEHHLSA-N
• INCHI: 1S/C10H16N2O4S3/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)/t6-,8-/m1/s1
• Isomeric SMILES: CCN[C@@H]1C[C@H](S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)C
• Molecular Weight: 324.44
• Reaxy-Rn: 10271139
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10271139&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 Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Aralkylamine - Thiopyran - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfone - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Amine - 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: 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)

CA1 Tclin Carbonic anhydrase 1 (1 Activities)

Discover Target: CA1

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

CA12 Tclin Carbonic anhydrase 12 (1 Activities)

Discover Target: CA12

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

CA14 Tclin Carbonic anhydrase 14 (1 Activities)

Discover Target: CA14

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

CA7 Tclin Carbonic anhydrase 7 (1 Activities)

Discover Target: CA7

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

Chemical and Physical Properties

• Molecular Weight: 324.400 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 324.027 Da
• Monoisotopic Mass: 324.027 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 19
• 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: 1

Frequently Asked Questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 120279-95-0, the molecular formula is C10H16N2O4S3, and the molecular weight is 324.44 g/mol. InChIKey IAVUPMFITXYVAF-HTRCEHHLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.