U-104 - Moligand™, ≥98% , Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 9, CAS No.178606-66-1, Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 9

CAS: 178606-66-1 Cat. No.: U129821 Molecular Weight: 309.32 EC Number: 803-326-9 PubChem CID: 310360

GRADE & PURITY Moligand™, ≥98%

Synonyms

3n4b | HMS3872E13 | Q27467365 | Benzenesulfonamide, 4-((((4-fluorophenyl)amino)carbonyl)amino)- | HMS3651H21 | EX-A904 | 4-(((4-Fluoroanilino)carbonyl)amino)benzenesulfonamide | BDBM50075183 | AKOS001123930 | NCGC00379154-03 | SCHEMBL672955 | NSC 213841 |

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

U-104 is a potent carbonic anhydrase (CA) inhibitor for CA IX and CA XII with Ki of 45.1 nM and 4.5 nM; low inhibition for CA I and CA II.

Specifications

Synonyms

3n4b | HMS3872E13 | Q27467365 | Benzenesulfonamide, 4-((((4-fluorophenyl)amino)carbonyl)amino)- | HMS3651H21 | EX-A904 | 4-(((4-Fluoroanilino)carbonyl)amino)benzenesulfonamide | BDBM50075183 | AKOS001123930 | NCGC00379154-03 | SCHEMBL672955 | NSC 213841 |

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Potent carbonic anhydrase (CA) inhibitor (Kivalues are 4.5, 45.1, 5080 and 9640 nM for CA XII, CA IX, CA I and CA II respectively in MDA-MB-231 cells). Inhibits tumor metastasis in the rat 4T1 metastasis model.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of carbonic anhydrase 1;Inhibitor of carbonic anhydrase 12;Inhibitor of carbonic anhydrase 9

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)F
• IUPAC Name: 1-(4-fluorophenyl)-3-(4-sulfamoylphenyl)urea
• InChIKey: YJQZNWPYLCNRLP-UHFFFAOYSA-N
• INCHI: 1S/C13H12FN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
• Isomeric SMILES: C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)F
• WGK Germany: 3
• PubChem CID: 310360
• Molecular Weight: 309.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: N-phenylureas Benzenesulfonyl compounds Fluorobenzenes Organosulfonamides Aryl fluorides Aminosulfonyl compounds Ureas Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - N-phenylurea - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbonic acid derivative - Urea - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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)

CA2 Tclin Carbonic anhydrase 2 (18 Activities)

Discover Target: CA2

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

CA4 Tclin Carbonic anhydrase 4 (2 Activities)

Discover Target: CA4

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

CA12 Tclin Carbonic anhydrase 12 (16 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase 9 (20 Activities)

Discover Target: CA9

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

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

Discover Target: CA14

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

HT-29 (80576 Activities)

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

PC-3 (62116 Activities)

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

MDA-MB-231 (73002 Activities)

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

Associated Targets(non-human)

Ca7 Carbonic anhydrase VII (3 Activities)

Discover Target: Ca7

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

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Schistosoma mansoni (6170 Activities)

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

Mus musculus (284745 Activities)

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

4T1 (1737 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

mtcA1 Uncharacterized protein Rv1284/MT1322 (182 Activities)

Discover Target: mtcA1

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

PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (107 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 30.93, Max Conc. mM: 100
• Molecular Weight: 309.320 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 309.058 Da
• Monoisotopic Mass: 309.058 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 450.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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