Zandelisib - Moligand™, ≥98% , PI3-kinase p110-delta subunit inhibitor, CAS No.1401436-95-0, PI3-kinase p110-delta subunit inhibitor

CAS: 1401436-95-0 Cat. No.: Z413033 Formula: C₃₁H₃₈F₂N₈O Molecular Weight: 576.7 EC Number: 880-969-1 PubChem CID: 66571003

GRADE & PURITY Moligand™, ≥98%

Synonyms

ZANDELISIB [JAN] | MS-30369 | Zandelisib [INN] | 8Z28M5SX0X | Zandelisib [USAN] | Zandelisib | 1,3,5-Triazin-2-amine, 4-[2-(difluoromethyl)-1H-benzimidazol-1-yl]-N-[1,1-dimethyl-2-[2-(1-methyl-4-piperidinyl)phenyl]ethyl]-6-(4-morpholinyl)- | 4-[2-(difluor

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

Zandelisib is a potent and selective inhibitor of phosphatidylinositol 3-kinase (PI3K) with IC50 of 3.5 nM for p110δ. Zandelisib exhibits antineoplastic activity.

Specifications

Synonyms

ZANDELISIB [JAN] | MS-30369 | Zandelisib [INN] | 8Z28M5SX0X | Zandelisib [USAN] | Zandelisib | 1,3,5-Triazin-2-amine, 4-[2-(difluoromethyl)-1H-benzimidazol-1-yl]-N-[1,1-dimethyl-2-[2-(1-methyl-4-piperidinyl)phenyl]ethyl]-6-(4-morpholinyl)- | 4-[2-(difluor

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Zandelisib is a potent and selective inhibitor of phosphatidylinositol 3-kinase (PI3K) with IC50 of 3.5 nM for p110δ. Zandelisib exhibits antineoplastic activity.

Storage

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™

Action Type

INHIBITOR

Mechanism of action

PI3-kinase p110-delta subunit inhibitor

Purity

≥98%

Product Properties

alogp

5.7

Names and Identifiers

Pubchem Sid

528768584

Canonical Smiles

CC(C)(CC1=CC=CC=C1C2CCN(CC2)C)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5C(F)F

IUPAC Name

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

InChIKey

WPFUFWIHMYZXSF-UHFFFAOYSA-N

INCHI

1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38)

Isomeric SMILES

CC(C)(CC1=CC=CC=C1C2CCN(CC2)C)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5C(F)F

PubChem CID

66571003

Molecular Weight

576.7

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: Amphetamines and derivatives Phenylpropanes Benzimidazoles 1,3,5-triazine-2,4-diamines Dialkylarylamines Secondary alkylarylamines Aralkylamines 1,3,5-triazines N-substituted imidazoles Morpholines Heteroaromatic compounds Trialkylamines Azacyclic compounds Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Amphetamine or derivatives - Benzimidazole - Phenylpropane - 2,4-diamine-s-triazine - Dialkylarylamine - Amino-1,3,5-triazine - Aminotriazine - Secondary aliphatic/aromatic amine - Aralkylamine - Benzenoid - Triazine - 1,3,5-triazine - Monocyclic benzene moiety - Morpholine - N-substituted imidazole - Oxazinane - Azole - Imidazole - Heteroaromatic compound - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Dialkyl ether - Secondary amine - Ether - Hydrocarbon derivative - Amine - Organic oxygen compound - Organohalogen compound - Organofluoride - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - 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

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)

PIK3CG Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (0 Activities)

Discover Target: PIK3CG

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

PIK3CA Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (0 Activities)

Discover Target: PIK3CA

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

PIK3CB Tchem Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (0 Activities)

Discover Target: PIK3CB

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

PIK3CD Tclin Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (0 Activities)

Discover Target: PIK3CD

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

MTOR Tclin Serine/threonine-protein kinase mTOR (0 Activities)

Discover Target: MTOR

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

Chemical and Physical Properties

• Molecular Weight: 576.700 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 8
• Exact Mass: 576.314 Da
• Monoisotopic Mass: 576.314 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 855.000
• 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