CUR61414 - ≥99% , CAS No.334998-36-6

CAS: 334998-36-6 Cat. No.: C1420260 Molecular Weight: 550.69 EC Number: 803-607-6 PubChem CID: 10392802

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CUR61414 is a novel, potent and cell permeable Hedgehog signaling pathway inhibitor ( IC 50 =100-200 nM). CUR61414 is a small-molecule aminoproline class compound and selectively binds to smoothened ( Smo ) with a K i value of 44 nM. CUR-61414 can induce apoptosis in cancer cells without affecting neighboring non-tumor cells.

Specifications

Specifications & Purity

≥99%

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.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(C)(C)CC(=O)N(CC1=CC(=CC=C1)OC)C2CC(N(C2)CC3=CC4=C(C=C3)OCO4)C(=O)N5CCNCC5
• IUPAC Name: N-[(3S,5S)-1-(1,3-benzodioxol-5-ylmethyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-[(3-methoxyphenyl)methyl]-3,3-dimethylbutanamide
• InChIKey: WPHXYKUPFJRJDK-AHWVRZQESA-N
• INCHI: 1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3/t24-,26-/m0/s1
• Isomeric SMILES: CC(C)(C)CC(=O)N(CC1=CC(=CC=C1)OC)[C@H]2C[C@H](N(C2)CC3=CC4=C(C=C3)OCO4)C(=O)N5CCNCC5
• WGK Germany: 3
• PubChem CID: 10392802
• Molecular Weight: 550.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Benzodioxoles Anisoles Methoxybenzenes Phenoxy compounds Pyrrolidinecarboxamides Alkyl aryl ethers Aralkylamines N-alkylpyrrolidines N-acyl amines Piperazines Tertiary carboxylic acid amides Trialkylamines Oxacyclic compounds Dialkylamines Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Benzodioxole - Phenoxy compound - Anisole - Phenol ether - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Methoxybenzene - Alkyl aryl ether - Aralkylamine - 1,4-diazinane - Benzenoid - N-alkylpyrrolidine - N-acyl-amine - Monocyclic benzene moiety - Piperazine - Tertiary carboxylic acid amide - Pyrrolidine - Tertiary aliphatic amine - Carboxamide group - Tertiary amine - Acetal - Ether - Organoheterocyclic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Oxacycle - Hydrocarbon derivative - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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