Serabelisib - Moligand™, ≥98% , PI3-kinase p110-alpha subunit inhibitor, CAS No.1268454-23-4, PI3-kinase p110-alpha subunit inhibitor

CAS: 1268454-23-4 Cat. No.: S276459 Molecular Weight: 363.37 PubChem CID: 70798655

GRADE & PURITY Moligand™, ≥98%

Synonyms

MLN1117 (INK1117) | (6-(2-amino-1,3-benzoxazol-5-yl)imidazo(1,2-a)pyridin-3-yl)(4-morpholinyl)methanone | DB14935 | Serabelisib (INK-1117,MLN-1117,TAK-117) | [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-morpholin-4-ylmethanone | CCG-268203

Storage

Protected from light,Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Shipped at 4°C. Store at -20°C. Store In the Dark. Store under desiccating conditions.

Specifications

Synonyms

MLN1117 (INK1117) | (6-(2-amino-1, 3-benzoxazol-5-yl)imidazo(1, 2-a)pyridin-3-yl)(4-morpholinyl)methanone | DB14935 | Serabelisib (INK-1117, MLN-1117, TAK-117) | [6-(2-amino-1, 3-benzoxazol-5-yl)imidazo[1, 2-a]pyridin-3-yl]-morpholin-4-ylmethanone | CCG-268203

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Highly effective and selective phosphoinositide 3-kinase alpha (PI3Kα) inhibitor. Compared with other class I PI3K series members and mTOR, it has 100 times selectivity and high selectivity

Storage

Protected from light, 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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

PI3-kinase p110-alpha subunit 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%

Product Properties

• ALogP: 2.3

Names and Identifiers

• Pubchem Sid: 504771992
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771992
• Canonical Smiles: C1COCCN1C(=O)C2=CN=C3N2C=C(C=C3)C4=CC5=C(C=C4)OC(=N5)N
• IUPAC Name: [6-(2-amino-1,3-benzoxazol-5-yl)imidazo[1,2-a]pyridin-3-yl]-morpholin-4-ylmethanone
• InChIKey: BLGWHBSBBJNKJO-UHFFFAOYSA-N
• INCHI: 1S/C19H17N5O3/c20-19-22-14-9-12(1-3-16(14)27-19)13-2-4-17-21-10-15(24(17)11-13)18(25)23-5-7-26-8-6-23/h1-4,9-11H,5-8H2,(H2,20,22)
• Isomeric SMILES: C1COCCN1C(=O)C2=CN=C3N2C=C(C=C3)C4=CC5=C(C=C4)OC(=N5)N
• PubChem CID: 70798655
• Molecular Weight: 363.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Benzoxazoles Imidazo[1,2-a]pyridines Morpholine carboxylic acids and derivatives 2-heteroaryl carboxamides Carbonylimidazoles N-substituted imidazoles Benzenoids Pyridines and derivatives Oxazoles Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxides Hydrocarbon derivatives Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazo[1,2-a]pyridine - Benzoxazole - Morpholine-4-carboxylic acid or derivatives - Imidazopyridine - 2-heteroaryl carboxamide - Imidazole-4-carbonyl group - N-substituted imidazole - Morpholine - Oxazinane - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Imidazole - Oxazole - Carboxamide group - Amino acid or derivatives - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Azacycle - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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 (1 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 (3 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 (1 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 (1 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 (1 Activities)

Discover Target: MTOR

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

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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: Soluble in DMSO to 44.03 mM
• Molecular Weight: 363.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 363.133 Da
• Monoisotopic Mass: 363.133 Da
• Topological Polar Surface Area: 98.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 557.000
• 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