Basic Description

Synonyms	Methanone,[6-[1-[(6-methoxy-3-pyridinyl)methyl]-4-piperidinyl]-1H-benzimidazol-2-yl][4-[[4-(trifluoromethyl)phenyl]methyl]-1-piperazinyl]-,4-methylbenzenesulfonate (1:2)
Specifications & Purity	≥98%
Biochemical and Physiological Mechanisms	ASP4132 is a potent and orally active activator of Adenosine Monophosphate-Activated Protein Kinase (AMPK) with EC50 of 0.018 μM. ASP4132 is used as a clinical candidate for the treatment of human cancer.
Storage Temp	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 ASP4132 ASP4132 is a potent and orally active activator of Adenosine Monophosphate-Activated Protein Kinase (AMPK) with EC50 of 0.018 μM. ASP4132 is used as a clinical candidate for the treatment of human cancer. Targets AMPK (Cell-free assay) 0.018 μM(EC50) In vitro ASP4132 is a new type of AMPK activator with potent AMPK activation activity and attractive selective growth inhibition against human cancer cells, improves aqueous solubility, metabolic stability and animal pharmacokinetics (PK). Studies on ASP4132 have advanced to clinical trials for the treatment of cancer. In vivo The in vivo efficacy of ASP4132 is evaluated via MDA-MB-453 xenografts in nude mice. The tumor growth inhibition (TGI) rate is 29% at 1 mg/kg (p.o.), and the tumor regression rate is 26%, 87% and 96% at 2, 4 and 8 mg/kg, respectively. All doses of ASP4132 are well tolerated over the 21-day dosing window, and no body weight loss is observed. Cell Research(from reference) Cell lines：MDA-MB-453, SK-BR-3, AU565, OCUB-M, Concentrations：0.3 nM, 1 nM, 3 nM, 10 nM, 30 nM, 100 nM, 300 nM, 1000 nM, 3000 Nm Incubation Time：2 h, 4 days

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Piperidines
    - Subclass Phenylpiperidines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Piperidines
Subclass	Phenylpiperidines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpiperidines
Alternative Parents	p-Methylbenzenesulfonates Trifluoromethylbenzenes Tosyl compounds Benzimidazoles Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Phenylmethylamines Benzylamines 2-heteroaryl carboxamides N-alkylpiperazines Aralkylamines Alkyl aryl ethers Pyridines and derivatives Tertiary carboxylic acid amides Sulfonyls Organosulfonic acids Imidazoles Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Not available
Substituents	Phenylpiperidine - P-methylbenzenesulfonate - Trifluoromethylbenzene - Tosyl compound - Benzenesulfonate - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzimidazole - Arylsulfonic acid or derivatives - 2-heteroaryl carboxamide - Phenylmethylamine - Benzylamine - Aralkylamine - N-alkylpiperazine - Toluene - Alkyl aryl ether - Benzenoid - Pyridine - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Imidazole - Azole - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
External Descriptors	Not available
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

Product Properties

ALogP	8.594
HBD Count	1
Rotatable Bond	10

Associated Targets(Human)

MDA-MB-453 (1139 Activities)

Explore this target

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

SK-BR-3 (5175 Activities)

Explore this target

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

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	504773628
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504773628
IUPAC Name	[6-[1-[(6-methoxypyridin-3-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone;4-methylbenzenesulfonic acid
INCHI	InChI=1S/C32H35F3N6O2.2C7H8O3S/c1-43-29-9-4-23(19-36-29)21-39-12-10-24(11-13-39)25-5-8-27-28(18-25)38-30(37-27)31(42)41-16-14-40(15-17-41)20-22-2-6-26(7-3-22)32(33,34)35;21-6-2-4-7(5-3-6)11(8,9)10/h2-9,18-19,24H,10-17,20-21H2,1H3,(H,37,38);22-5H,1H3,(H,8,9,10)
InChIKey	KDMGCEXVMOJAAC-UHFFFAOYSA-N
Smiles	CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.COC1=NC=C(C=C1)CN2CCC(CC2)C3=CC4=C(C=C3)N=C(N4)C(=O)N5CCN(CC5)CC6=CC=C(C=C6)C(F)(F)F
Isomeric SMILES	CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.COC1=NC=C(C=C1)CN2CCC(CC2)C3=CC4=C(C=C3)N=C(N4)C(=O)N5CCN(CC5)CC6=CC=C(C=C6)C(F)(F)F
PubChem CID	146673134
Molecular Weight	937.06

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

2 results found

Lot Number	Certificate Type	Date	Item
J2214765	Certificate of Analysis	Jun 21, 2022	A414292
J2214770	Certificate of Analysis	Jun 21, 2022	A414292

Chemical and Physical Properties

Solubility	Solubility (25°C) In vitro DMSO: 100 mg/mL (106.71 mM); Water: Insoluble; Ethanol: Insoluble;
DMSO(mg / mL) Max Solubility	100
DMSO(mM) Max Solubility	106.716752395791
Water(mg / mL) Max Solubility	＜1
Molecular Weight	937.100 g/mol
XLogP3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	9
Exact Mass	936.316 Da
Monoisotopic Mass	936.316 Da
Topological Polar Surface Area	203.000 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1110.000
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	3

Solution Calculators

Molarity Calculator

Determine the necessary mass, volume, or concentration for preparing a solution.

Mass

=

Concentration

x

Volume

x

M. Wt*

g/mol

*When preparing stock solutions, always use the batch-specific molecular weight of the product found on the vial label and the Certificate of Analysis (available online).

Dilution Calculator

Determine the dilution needed to prepare a stock solution.

Concentration 1 (C1)

x

Volume 1 (V1)

=

Concentration 2 (C2)

x

Volume 2 (V2)

Reconstitution Calculator

The reconstitution calculator enables you to quickly determine the volume of a reagent needed to reconstitute your vial. Just enter the mass of the reagent and the target concentration, and the calculator will do the rest.

Volume (to add to vial)

=

Mass (in vial)

÷

Desired Reconstitution Concentration

SKU	Size	Availability	Price	Qty
A414292-5mg	5mg	3	$162.90
A414292-25mg	25mg	3	$489.90

ASP4132 - 98%, high purity , CAS No.1640294-30-9