H3B-120 - Moligand™,≥97% , CAS No.2194903-42-7

CAS: 2194903-42-7 Cat. No.: H412864 Molecular Weight: 372.48

GRADE & PURITY Moligand™, ≥97%

Synonyms

N1-Methyl-N4-(4-methyl-2-thiazolyl)-N1-(phenylmethyl)-1,4-piperidinedicarboxamide

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

H3B-120 H3B-120 is a competitive, selective and allosteric inhibitor of carbamoyl phosphate synthetase 1 (CPS1) with IC50 of 1.5 μM and Ki of 1.4 μM. H3B-120 exhibits anti-tumor activity.

Targets

CPS1 (Cell-free assay); CPS1 (Cell-free assay) 1.4 μM(Ki); 1.5 μM

Specifications

Synonyms

N1-Methyl-N4-(4-methyl-2-thiazolyl)-N1-(phenylmethyl)-1, 4-piperidinedicarboxamide

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

H3B-120 is a competitive, selective and allosteric inhibitor of carbamoyl phosphate synthetase 1 (CPS1) with IC50 of 1.5 μM and Ki of 1.4 μM. H3B-120 exhibits anti-tumor activity.

Storage

Protected from light, 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™

Purity

≥97%

Product Properties

• ALogP: 1.901
• hba_count: 3
• HBD Count: 1
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 504773124
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773124
• Canonical Smiles: CC1=CSC(=N1)NC(=O)C2CCN(CC2)C(=O)N(C)CC3=CC=CC=C3
• IUPAC Name: 1-N-benzyl-1-N-methyl-4-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
• InChIKey: ZEVOZXRSCSSPAO-UHFFFAOYSA-N
• INCHI: 1S/C19H24N4O2S/c1-14-13-26-18(20-14)21-17(24)16-8-10-23(11-9-16)19(25)22(2)12-15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3,(H,20,21,24)
• Isomeric SMILES: CC1=CSC(=N1)NC(=O)C2CCN(CC2)C(=O)N(C)CC3=CC=CC=C3
• Molecular Weight: 372.48
• Reaxy-Rn: 35902200
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=35902200&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxamides
• Alternative Parents: N-arylamides 2,4-disubstituted thiazoles N-acyl amines Benzene and substituted derivatives Heteroaromatic compounds Ureas Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acid amides Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxamide - 1-piperidinecarboxamide - N-arylamide - 2,4-disubstituted 1,3-thiazole - Benzenoid - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Azole - Urea - Carbonic acid derivative - Carboxamide group - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboximidamide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperidinecarboxamides. These are compounds containing a piperidine ring substituted with a carboxamide functional 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 74 mg/mL (198.66 mM); Ethanol: 30 mg/mL (80.54 mM); Water: Insoluble
• Sensitivity: Light sensitive
• DMSO(mg / mL) Max Solubility: 74
• DMSO(mM) Max Solubility: 198.668384879725
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 372.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 372.162 Da
• Monoisotopic Mass: 372.162 Da
• Topological Polar Surface Area: 93.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 490.000
• 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