SANT-2 - Moligand™, ≥95% , Antagonist of SMO, CAS No.329196-48-7, Antagonist of SMO

CAS: 329196-48-7 Cat. No.: S275667 Molecular Weight: 479.96 PubChem CID: 1367095

GRADE & PURITY Moligand™, ≥95%

Synonyms

GTPL10331 | J-018936 | HY-107408 | SR-01000419345 | NCGC00263210-04 | BDBM50249489 | HMS3414C13 | NCGC00263210-06 | SR-01000419345-1 | HMS3678C13 | N-(3-(1H-Benzimidazol-2-yl)-4-chlorophenyl)-3,4,5-triethoxybenzamide | N-(3-(1H-benzo[d]imidazol-2-yl)-4-ch

Storage

Protected from light,Store at -20°C,Argon charged,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

GTPL10331 | J-018936 | HY-107408 | SR-01000419345 | NCGC00263210-04 | BDBM50249489 | HMS3414C13 | NCGC00263210-06 | SR-01000419345-1 | HMS3678C13 | N-(3-(1H-Benzimidazol-2-yl)-4-chlorophenyl)-3, 4, 5-triethoxybenzamide | N-(3-(1H-benzo[d]imidazol-2-yl)-4-ch

Specifications & Purity

Moligand™, ≥95%

Biochemical and Physiological Mechanisms

Potent smoothened receptor antagonist. Allosteric modulation similar to SANT-1. Able to displace smo- [ 3 H]SAG-1.3 and [ 3 H]Cyclopamine binding (K i values are 7.8 and 8.4 nM respectively).

Storage

Protected from light, Store at -20°C, Argon charged, Desiccated

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of SMO

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

≥95%

Names and Identifiers

• Pubchem Sid: 504760472
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760472
• Canonical Smiles: CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC2=CC(=C(C=C2)Cl)C3=NC4=CC=CC=C4N3
• IUPAC Name: N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,4,5-triethoxybenzamide
• InChIKey: VQOJFGFKIVFMDH-UHFFFAOYSA-N
• INCHI: 1S/C26H26ClN3O4/c1-4-32-22-13-16(14-23(33-5-2)24(22)34-6-3)26(31)28-17-11-12-19(27)18(15-17)25-29-20-9-7-8-10-21(20)30-25/h7-15H,4-6H2,1-3H3,(H,28,31)(H,29,30)
• Isomeric SMILES: CCOC1=CC(=CC(=C1OCC)OCC)C(=O)NC2=CC(=C(C=C2)Cl)C3=NC4=CC=CC=C4N3
• Alternate CAS: 329196-48-7
• PubChem CID: 1367095
• Molecular Weight: 479.96

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Benzanilides Phenylimidazoles Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzanilide - Phenylbenzimidazole - Aromatic anilide - 2-phenylimidazole - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Ether - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
• 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)

SMO Tclin Smoothened homolog (1 Activities)

Discover Target: SMO

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Shh Sonic hedgehog protein (356 Activities)

Discover Target: Shh

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

Oryzias latipes (115 Activities)

Explore this target

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 DMSO to 100 mM and in ethanol to 100 mM
• Sensitivity: Air sensitive,Light sensitive,Heat sensitive
• Molecular Weight: 480.000 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 479.161 Da
• Monoisotopic Mass: 479.161 Da
• Topological Polar Surface Area: 85.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 640.000
• 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