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H3B-120 - 97%, high purity , CAS No.2194903-42-7
Basic Description
Synonyms
N1-Methyl-N4-(4-methyl-2-thiazolyl)-N1-(phenylmethyl)-1,4-piperidinedicarboxamide
Specifications & Purity
≥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 Temp
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.
Product Description
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
Taxonomic Classification
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.
Product Properties
ALogP
1.901
hba_count
3
HBD Count
1
Rotatable Bond
4
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504773124
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504773124
IUPAC Name
1-N-benzyl-1-N-methyl-4-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
INCHI
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)
InChIKey
ZEVOZXRSCSSPAO-UHFFFAOYSA-N
Smiles
CC1=CSC(=N1)NC(=O)C2CCN(CC2)C(=O)N(C)CC3=CC=CC=C3
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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G2206167