IWP-3 - Moligand™,≥98% , CAS No.687561-60-0

CAS: 687561-60-0 Cat. No.: I647349 Molecular Weight: 484.59 EC Number: 804-109-1 PubChem CID: 2155389

GRADE & PURITY Moligand™, ≥98%

Synonyms

IWP 3;IWP3 | BDBM50365355 | HY-100536 | SCHEMBL12571773 | 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide | IWP-3, >=98% (HPLC) | N-(6-Methylbenzo[d]thiazol-2-yl)-2-(3-(4-fluorophen

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

IWP-3 is an potent inhibitor of Wnt production with an IC 50 of 40 nM. IWP-3 inhibits Porcupine (Porcn) function thereby blocking palmitoylation of Wnt proteins. IWP-3 inhibits CK1γ3 and CK1ε only moderately and does not inhibit CK1α.

Form:Solid

Specifications

Synonyms

IWP 3;IWP3 | BDBM50365355 | HY-100536 | SCHEMBL12571773 | 2-[[3-(4-fluorophenyl)-4-oxo-6, 7-dihydrothieno[3, 2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1, 3-benzothiazol-2-yl)acetamide | IWP-3, >=98% (HPLC) | N-(6-Methylbenzo[d]thiazol-2-yl)-2-(3-(4-fluorophen

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

IWP-3 is an potent inhibitor of Wnt production with an IC 50 of 40 nM. IWP-3 inhibits Porcupine (Porcn) function thereby blocking palmitoylation of Wnt proteins. IWP-3 inhibits CK1γ3 and CK1ε only moderately and does not inhibit CK1α.

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=C(C=C5)F)SCC4
• IUPAC Name: 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• InChIKey: XVMHQSDMKWQNBK-UHFFFAOYSA-N
• INCHI: 1S/C22H17FN4O2S3/c1-12-2-7-15-17(10-12)32-21(24-15)26-18(28)11-31-22-25-16-8-9-30-19(16)20(29)27(22)14-5-3-13(23)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,24,26,28)
• Isomeric SMILES: CC1=CC2=C(C=C1)N=C(S2)NC(=O)CSC3=NC4=C(C(=O)N3C5=CC=C(C=C5)F)SCC4
• WGK Germany: 3
• PubChem CID: 2155389
• Molecular Weight: 484.59

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Benzothiazoles N-arylamides Pyrimidones Alkylarylthioethers Fluorobenzenes Aryl fluorides Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Lactams Sulfenyl compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Thienopyrimidine - Aryl thioether - N-arylamide - Fluorobenzene - Halobenzene - Pyrimidone - Alkylarylthioether - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Thiazole - Heteroaromatic compound - Azole - Secondary carboxylic acid amide - Carboxamide group - Lactam - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring 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)

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CSNK1E Tclin Casein kinase I epsilon (1412 Activities)

Discover Target: CSNK1E

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

CAPAN-1 (772 Activities)

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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

PANC-1 (6144 Activities)

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

MIA PaCa-2 (5949 Activities)

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

HEK293 (82097 Activities)

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

SW-620 (52400 Activities)

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

CSNK1G3 Tchem Casein kinase I isoform gamma-3 (2408 Activities)

Discover Target: CSNK1G3

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

PORCN Tchem Probable protein-cysteine N-palmitoyltransferase porcupine (135 Activities)

Discover Target: PORCN

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

Associated Targets(non-human)

Danio rerio (3092 Activities)

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

CSNK1A1 Casein kinase I isoform alpha (80 Activities)

Discover Target: CSNK1A1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 25 mg/mL (51.59 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 484.600 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 484.05 Da
• Monoisotopic Mass: 484.05 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 830.000
• 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