IC-87114 - Moligand™, ≥98% , Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit delta, CAS No.371242-69-2, Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit delta

CAS: 371242-69-2 Cat. No.: I126757 Molecular Weight: 397.43

GRADE & PURITY Moligand™, ≥98%

Synonyms

Dexmethylphenidate (INN) | BCP01922 | SB10967 | JTT501 | NCGC00168114-01 | UNII-9HC746B1KF | 2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one | 2-(6-Aminopurin-9-ylmethyl)-5-methyl-3-o-tolyl-3H-quinazolin-4-one | BiomolKI2_000002

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

IC-87114 is a selective PI3Kδ inhibitor with IC50 of 0.5 μM in a cell-free assay, 58-fold more selective for PI3Kδ than PI3Kγ, and over 100-fold more selective than PI3Kα/β
A PI3K inhibitor with action against fMLP-PIP3

Specifications

Synonyms

Dexmethylphenidate (INN) | BCP01922 | SB10967 | JTT501 | NCGC00168114-01 | UNII-9HC746B1KF | 2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one | 2-(6-Aminopurin-9-ylmethyl)-5-methyl-3-o-tolyl-3H-quinazolin-4-one | BiomolKI2_000002

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

IC-87114 selectively inhibits PI3Kδ, and is not sensitive to PI3Kα, β, or γ. In human neutrophils, IC-87114 (5 μM) potently inhibits N-formyl-methionyl-leucyl-phenylalanine (fMLP)-stimulated phosphatidylinositol triphosphate (PIP3) biosynthesis and chemot

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

Inhibitor of phosphatidylinositol-4;5-bisphosphate 3-kinase catalytic subunit delta

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C(N=CN=C54)N
• IUPAC Name: 2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
• InChIKey: GNWHRHGTIBRNSM-UHFFFAOYSA-N
• INCHI: 1S/C22H19N7O/c1-13-6-3-4-9-16(13)29-17(27-15-8-5-7-14(2)18(15)22(29)30)10-28-12-26-19-20(23)24-11-25-21(19)28/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)
• Isomeric SMILES: CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C(N=CN=C54)N
• Molecular Weight: 397.43
• Reaxy-Rn: 13928812
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13928812&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 6-aminopurines
• Alternative Parents: Quinazolines Toluenes Pyrimidones Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Heteroaromatic compounds Lactams Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diazanaphthalene - 6-aminopurine - Quinazoline - Aminopyrimidine - Pyrimidone - Toluene - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Imidolactam - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Lactam - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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)

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

Discover Target: PIK3CD

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

PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)

Discover Target: PIK3CD

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

PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)

Discover Target: PIK3CG

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

PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)

Discover Target: PIK3CB

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

COLO 205 (50209 Activities)

Explore this target

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

HL-60 (67320 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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

A549 (127892 Activities)

Explore this target

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

HCT-116 (91556 Activities)

Explore this target

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

PIK3R1 Tchem PI3-kinase p110-delta/p85-alpha (1508 Activities)

Discover Target: PIK3R1

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO ≥4.8mg/mL Water <1.2mg/mL Ethanol <1.2mg/mL
• Molecular Weight: 397.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 397.165 Da
• Monoisotopic Mass: 397.165 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 684.000
• 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