PP242 - Moligand™, ≥98% , Inhibitor of mechanistic target of rapamycin kinase;Inhibitor of PAS domain containing serine/threonine kinase, CAS No.1092351-67-1, Inhibitor of mechanistic target of rapamycin kinase;Inhibitor of PAS domain containing serine/threonine kinase

CAS: 1092351-67-1 Cat. No.: P129635 Molecular Weight: 308.34

GRADE & PURITY Moligand™, ≥98%

Synonyms

1H-Indol-5-ol, 2-(4-amino-1-(1-methylethyl)-1H-pyrazolo(3,4-d)pyrimidin-3-yl)- | BDBM36409 | BR164372 | UNII-H5669VNZ7V | O,N-dimethylhydroxyl-amine hydrochloride | SCHEMBL298922 | 2-[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]-1h-Indol-5-Ol

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Torkinib (PP242) is a selective mTOR inhibitor with IC50 of 8 nM; targets both mTOR complexes with >10- and 100-fold selectivity for mTOR than PI3Kδ or PI3Kα/β/γ, respectively.
A selective FRAP inhibitor

Specifications

Synonyms

1H-Indol-5-ol, 2-(4-amino-1-(1-methylethyl)-1H-pyrazolo(3, 4-d)pyrimidin-3-yl)- | BDBM36409 | BR164372 | UNII-H5669VNZ7V | O, N-dimethylhydroxyl-amine hydrochloride | SCHEMBL298922 | 2-[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3, 4-D]pyrimidin-3-Yl]-1h-Indol-5-Ol

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

PP242 has been shown to be a an ATP-competitive mTORC1/mTORC2 (FRAP) inhibitor (IC50 = 8 nM). PP242 is the first selective inhibitor that targets the ATP domain of FRAP. This compound shows selectivity for FRAP over other PI 3K family kinases (IC50 values

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of mechanistic target of rapamycin kinase;Inhibitor of PAS domain containing serine/threonine kinase

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC4=C(N3)C=CC(=C4)O)N
• IUPAC Name: 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol
• InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
• INCHI: 1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
• Isomeric SMILES: CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC4=C(N3)C=CC(=C4)O)N
• Molecular Weight: 308.34
• Reaxy-Rn: 11730137
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11730137&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Hydroxyindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Hydroxyindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxyindoles
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines Indoles Aminopyrimidines and derivatives 1-hydroxy-2-unsubstituted benzenoids Substituted pyrroles Imidolactams Pyrazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyindole - Indole - Pyrazolopyrimidine - Pyrazolo[3,4-d]pyrimidine - Aminopyrimidine - 1-hydroxy-2-unsubstituted benzenoid - Pyrimidine - Substituted pyrrole - Benzenoid - Imidolactam - Pyrrole - Pyrazole - Azole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Amine - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl 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

Associated Targets(Human)

RET Tclin Proto-oncogene tyrosine-protein kinase receptor Ret (2 Activities)

Discover Target: RET

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PIP5K1C Tchem Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (1 Activities)

Discover Target: PIP5K1C

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PRKCE Tchem Protein kinase C epsilon type (1 Activities)

Discover Target: PRKCE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAP3K19 Tchem Mitogen-activated protein kinase kinase kinase 19 (1 Activities)

Discover Target: MAP3K19

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

BMPR1B Tchem Bone morphogenetic protein receptor type-1B (1 Activities)

Discover Target: BMPR1B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

BRSK1 Tchem Serine/threonine-protein kinase BRSK1 (1 Activities)

Discover Target: BRSK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACVR2A Tchem Activin receptor type-2A (1 Activities)

Discover Target: ACVR2A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACVR2B Tchem Activin receptor type-2B (1 Activities)

Discover Target: ACVR2B

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACVR1 Tchem Activin receptor type-1 (1 Activities)

Discover Target: ACVR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACVRL1 Tchem Serine/threonine-protein kinase receptor R3 (1 Activities)

Discover Target: ACVRL1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PASK Tchem PAS domain-containing serine/threonine-protein kinase (0 Activities)

Discover Target: PASK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

JAK2 Tclin Tyrosine-protein kinase JAK2 (1 Activities)

Discover Target: JAK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (1 Activities)

Discover Target: MAP2K5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MTOR Tclin Serine/threonine-protein kinase mTOR (6 Activities)

Discover Target: MTOR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Soluble in DMSO (>10 mg/mL)
• Molecular Weight: 308.340 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 308.139 Da
• Monoisotopic Mass: 308.139 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 435.000
• 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