CAY10626 - ≥98% , CAS No.1202884-94-3

CAS: 1202884-94-3 Cat. No.: C274918 Molecular Weight: 624.66

GRADE & PURITY ≥98%

Synonyms

SCHEMBL3130167 | CHEBI:186721 | J-004311 | SMR004701760 | Benzamide,N-[2-(dimethylamino)ethyl]-N-methyl-4-[[[[4-[4-(4-morpholinyl)-7-(2,2,2-trifluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]amino]carbonyl]amino]- | N-[2-(Dimethylamino)ethyl]-N-methyl

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

SCHEMBL3130167 | CHEBI:186721 | J-004311 | SMR004701760 | Benzamide, N-[2-(dimethylamino)ethyl]-N-methyl-4-[[[[4-[4-(4-morpholinyl)-7-(2, 2, 2-trifluoroethyl)-7H-pyrrolo[2, 3-d]pyrimidin-2-yl]phenyl]amino]carbonyl]amino]- | N-[2-(Dimethylamino)ethyl]-N-methyl

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Potent, dual PI3Kα/mTOR inhibitor (IC 50 values are 0.9 and 0.6 nM at PI3Kα and mTOR, respectively). Inhibits tumor cell growth, suppresses phosphorylation of downstream targets of PI3Kα and mTOR in vitro and promotes tumor regression in vivo.

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

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: CN(C)CCN(C)C(=O)C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C3=NC4=C(C=CN4CC(F)(F)F)C(=N3)N5CCOCC5
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-methyl-4-[[4-[4-morpholin-4-yl-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-2-yl]phenyl]carbamoylamino]benzamide
• InChIKey: GMASZVAHNYVURN-UHFFFAOYSA-N
• INCHI: 1S/C31H35F3N8O3/c1-39(2)14-15-40(3)29(43)22-6-10-24(11-7-22)36-30(44)35-23-8-4-21(5-9-23)26-37-27(41-16-18-45-19-17-41)25-12-13-42(28(25)38-26)20-31(32,33)34/h4-13H,14-20H2,1-3H3,(H2,35,36,44)
• Isomeric SMILES: CN(C)CCN(C)C(=O)C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)C3=NC4=C(C=CN4CC(F)(F)F)C(=N3)N5CCOCC5
• Molecular Weight: 624.66
• Reaxy-Rn: 19864196
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19864196&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Pyrrolo[2,3-d]pyrimidines Benzamides Benzoyl derivatives Dialkylarylamines Aminopyrimidines and derivatives Substituted pyrroles Morpholines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Ureas Trialkylamines Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Alkyl fluorides Hydrocarbon derivatives Carbonyl compounds Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-phenylurea - Benzamide - Pyrrolo[2,3-d]pyrimidine - Benzoic acid or derivatives - Pyrrolopyrimidine - Benzoyl - Dialkylarylamine - Aminopyrimidine - Morpholine - Oxazinane - Imidolactam - Pyrimidine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Urea - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Azacycle - Oxacycle - Ether - Organic nitrogen compound - Organohalogen compound - Organofluoride - Alkyl halide - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Amine - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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)

PIK3CA Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (1 Activities)

Discover Target: PIK3CA

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

MTOR Tclin Serine/threonine-protein kinase mTOR (1 Activities)

Discover Target: MTOR

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

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)

Discover Target: MTOR

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

YES1 Tclin Tyrosine-protein kinase YES (2781 Activities)

Discover Target: YES1

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

MDA-MB-361 (612 Activities)

Explore this target

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

PC-3 (62116 Activities)

Explore this target

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

Liver microsomes (16955 Activities)

Explore this target

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

Associated Targets(non-human)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO to 10 mM
• Molecular Weight: 624.700 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 624.278 Da
• Monoisotopic Mass: 624.278 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 45
• Formal Charge: 0
• Complexity: 968.000
• 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