DIDS - Moligand™ , Channel blocker of CaCC;Channel blocker of ClC-6;Channel blocker of ClC-7;Channel blocker of ClC-Ka;Channel blocker of ClC-Kb, CAS No.53005-05-3, Channel blocker of CaCC;Channel blocker of ClC-6;Channel blocker of ClC-7;Channel blocker of ClC-Ka;Channel blocker of ClC-Kb

CAS: 53005-05-3 Cat. No.: D609876 Numéro CE: 674-295-5 PubChem CID: 40600

GRADE & PURITY Moligand™

Synonyms

DTXSID20164976 | GTPL4177 | QHR3Z2PN8M | ABC inhibitor 2 | UNII-QHR3Z2PN8M | Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-isothiocyanato- | FT-0617065 | Benzenesulfonic acid, 2,2'-[1,2-ethenediyl]bis[5-isothiocyanato- | DTXSID701027549 | 5-isothiocyan

Storage

Room temperature

Specifications

Synonymes

DTXSID20164976 | GTPL4177 | QHR3Z2PN8M | ABC inhibitor 2 | UNII-QHR3Z2PN8M | Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-isothiocyanato- | FT-0617065 | Benzenesulfonic acid, 2,2'-[1,2-ethenediyl]bis[5-isothiocyanato- | DTXSID701027549 | 5-isothiocyan

Spécifications et pureté

Moligand™

Conditions de stockage de stockage

Room temperature

Grade

Moligand™

Type d'action

CHANNEL BLOCKER

Mécanisme d'action

Channel blocker of CaCC;Channel blocker of ClC-6;Channel blocker of ClC-7;Channel blocker of ClC-Ka;Channel blocker of ClC-Kb

Noms et identifiants

Sourires canoniques

S=C=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=C=S

IUPAC Name

5-isothiocyanato-2-[2-(4-isothiocyanato-2-sulfophenyl)ethenyl]benzene-1-sulfonic acid

InChIKey

YSCNMFDFYJUPEF-UHFFFAOYSA-N

INCHI

1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)

Isomères SMILES

C1=CC(=C(C=C1N=C=S)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N=C=S)S(=O)(=O)O

PubChem CID

40600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Stilbenes
      • Subclass Sulfonated stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Stilbenes
• Subclass: Sulfonated stilbenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonated stilbenes
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Styrenes Sulfonyls Organosulfonic acids Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfonated stilbene - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Styrene - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.
• External Descriptors: arenesulfonic acid

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

Cibles associées (humaines)

RAD1 Tchem Cell cycle checkpoint protein RAD1 (0 Activities)

Discover Target: RAD1

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

ANO1 Tclin Anoctamin-1 (0 Activities)

Discover Target: ANO1

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

CLCNKB Tchem Chloride channel protein ClC-Kb (0 Activities)

Discover Target: CLCNKB

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

CLCN6 Tchem Chloride transport protein 6 (1 Activities)

Discover Target: CLCN6

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

CLCN7 Tchem H(+)/Cl(-) exchange transporter 7 (1 Activities)

Discover Target: CLCN7

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

CLCNKA Tchem Chloride channel protein ClC-Ka (0 Activities)

Discover Target: CLCNKA

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

Propriétés chimiques et physiques

• Poids moléculaire: 454.500 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 453.942 Da
• Monoisotopic Mass: 453.942 Da
• Topological Polar Surface Area: 214.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 818.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1