Copanlisib dihydrochloride - Moligand™, ≥99% , CAS No.1402152-13-9

CAS: 1402152-13-9 Cat. No.: C651590 Molecular Weight: 553.44 EC Number: 815-039-6

GRADE & PURITY Moligand™, ≥99%

Synonyms

Copanlisib hydrochloride (USAN) | COPANLISIB HYDROCHLORIDE [MI] | COPANLISIB HCI | UNII-03ZI7RZ52O | Q27291473 | BAY 80-6946 dihydrochlorideBAY 80-6946 dihydrochloride | COPANLISIB HYDROCHLORIDE [WHO-DD] | KS-1048 | 03ZI7RZ52O

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Copanlisib dihydrochloride (BAY 80-6946 dihydrochloride) is a potent, selective and ATP-competitive pan-class I PI3K inhibitor, with IC50s of 0.5 nM, 0.7 nM, 3.7 nM and 6.4 nM for PI3Kα, PI3Kδ, PI3Kβ and PI3Kγ, respectively. Copanlisib dihydrochloride has more than 2,000-fold selectivity against other lipid and protein kinases, except for mTOR. Copanlisib dihydrochloride has superior antitumor activity .

Specifications

Synonyms

Copanlisib hydrochloride (USAN) | COPANLISIB HYDROCHLORIDE [MI] | COPANLISIB HCI | UNII-03ZI7RZ52O | Q27291473 | BAY 80-6946 dihydrochlorideBAY 80-6946 dihydrochloride | COPANLISIB HYDROCHLORIDE [WHO-DD] | KS-1048 | 03ZI7RZ52O

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

Copanlisib dihydrochloride (BAY 80-6946 dihydrochloride) is a potent, selective and ATP-competitive pan-class I PI3K inhibitor, with IC 50 s of 0.5 nM, 0.7 nM, 3.7 nM and 6.4 nM for PI3Kα , PI3Kδ , PI3Kβ and PI3Kγ , respectively.

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 528763936
• Canonical Smiles: COC1=C(C=CC2=C3NCCN3C(=NC(=O)C4=CN=C(N=C4)N)N=C21)OCCCN5CCOCC5.Cl.Cl
• IUPAC Name: 2-amino-N-[7-methoxy-8-(3-morpholin-4-ylpropoxy)-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-ylidene]pyrimidine-5-carboxamide;dihydrochloride
• InChIKey: KWVVOPDWPMORCQ-UHFFFAOYSA-N
• INCHI: 1S/C23H28N8O4.2ClH/c1-33-19-17(35-10-2-6-30-8-11-34-12-9-30)4-3-16-18(19)28-23(31-7-5-25-20(16)31)29-21(32)15-13-26-22(24)27-14-15;;/h3-4,13-14,25H,2,5-12H2,1H3,(H2,24,26,27);2*1H
• Isomeric SMILES: COC1=C(C=CC2=C3NCCN3C(=NC(=O)C4=CN=C(N=C4)N)N=C21)OCCCN5CCOCC5.Cl.Cl
• Alternate CAS: 1402152-13-9；1032568-63-0
• Molecular Weight: 553.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Pyrimidinecarboxylic acids and derivatives Imidazopyrimidines Anisoles Secondary alkylarylamines Alkyl aryl ethers Morpholines Hydropyrimidines Secondary ketimines Imidazolidines Heteroaromatic compounds Trialkylamines N-acylimines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Dialkylamines Dialkyl ethers Carboximidamides Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Pyrimidine-5-carboxylic acid or derivatives - Imidazopyrimidine - Anisole - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Benzenoid - Pyrimidine - Oxazinane - Morpholine - 1,2-dihydropyrimidine - Hydropyrimidine - Heteroaromatic compound - Secondary ketimine - Imidazolidine - N-acylimine - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Secondary amine - Ether - Secondary aliphatic amine - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

Chemical and Physical Properties

• Solubility: H2O : 20 mg/mL (36.14 mM; Need ultrasonic) DMSO : 5 mg/mL (9.03 mM; ultrasonic and warming and heat to 60°C)
• Sensitivity: Moisture sensitive
• Molecular Weight: 553.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 552.177 Da
• Monoisotopic Mass: 552.177 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 974.000
• 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: 3

XLogP3