AZD3965 - Moligand™, ≥98% , Inhibitor of Monocarboxylate transporter 1;Inhibitor of Monocarboxylate transporter 2, CAS No.1448671-31-5, Inhibitor of Monocarboxylate transporter 1;Inhibitor of Monocarboxylate transporter 2

CAS: 1448671-31-5 Cat. No.: A413743 Molecular Weight: 515.51 PubChem CID: 10369242

GRADE & PURITY Moligand™, ≥98%

Synonyms

1448671-31-5 | 39OM5Y4K2F | HMS3873L03 | 5-[(4s)-4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl]-1-isopropyl-3-methyl-6-{[3-methyl-5-(trifluoromethyl)-2h-pyrazol-4-yl]methyl}thieno[2,3-d]pyrimidine-2,4-dione | A14186 | AZD3965 | AZD-3965 | NSC787047 | NSC-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

AZD3965 AZD3965 is a potent, selective and orally available monocarboxylate transporter 1 ( MCT1 ) inhibitor with a binding affinity of 1.6 nM, 6-fold selective over MCT2. Phase 1.

Targets

MCT1

In vitro

In lymphoma cell lines that preferentially express MCT1, AZD3965 potently inhibits lactate transport and cell growth. AZD3965 inhibits MCT1 activity in cells, and shows higher sensitivity in hypoxia. In H526, HGC27 cells and DMS114 cells, AZD3965 increases intracellular lactate and significantly reduces lactate uptake.

In vivo

In nonobese diabetic scid-γ mice bearing COR-L103 xenografts, AZD3965 (100 mg/kg, p.o.) reduces tumor growth and increased intratumor lactate. In mice bearing H526 tumors, AZD3965 (100 mg/kg, p.o.) causes increased lactate concentration, a reduction in growth and increased radiation sensitivity.

Specifications

Synonyms

1448671-31-5 | 39OM5Y4K2F | HMS3873L03 | 5-[(4s)-4-hydroxy-4-methyl-1, 2-oxazolidine-2-carbonyl]-1-isopropyl-3-methyl-6-{[3-methyl-5-(trifluoromethyl)-2h-pyrazol-4-yl]methyl}thieno[2, 3-d]pyrimidine-2, 4-dione | A14186 | AZD3965 | AZD-3965 | NSC787047 | NSC-

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

AZD3965 is a potent, selective and orally available monocarboxylate transporter 1 (MCT1) inhibitor with a binding affinity of 1.6 nM, 6-fold selective over MCT2. Phase 1.

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 Monocarboxylate transporter 1;Inhibitor of Monocarboxylate transporter 2

Purity

≥98%

Product Properties

• ALogP: 2.066
• HBD Count: 1
• Rotatable Bond: 5

Names and Identifiers

• Pubchem Sid: 504765420
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765420
• Canonical Smiles: CC1=C(C(=NN1)C(F)(F)F)CC2=C(C3=C(S2)N(C(=O)N(C3=O)C)C(C)C)C(=O)N4CC(CO4)(C)O
• IUPAC Name: 5-[(4S)-4-hydroxy-4-methyl-1,2-oxazolidine-2-carbonyl]-3-methyl-6-[[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]-1-propan-2-ylthieno[2,3-d]pyrimidine-2,4-dione
• InChIKey: PRNXOFBDXNTIFG-FQEVSTJZSA-N
• INCHI: 1S/C21H24F3N5O5S/c1-9(2)29-18-14(16(30)27(5)19(29)32)13(17(31)28-7-20(4,33)8-34-28)12(35-18)6-11-10(3)25-26-15(11)21(22,23)24/h9,33H,6-8H2,1-5H3,(H,25,26)/t20-/m0/s1
• Isomeric SMILES: CC1=C(C(=NN1)C(F)(F)F)CC2=C(C3=C(S2)N(C(=O)N(C3=O)C)C(C)C)C(=O)N4C[C@](CO4)(C)O
• PubChem CID: 10369242
• Molecular Weight: 515.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Thiophene carboxamides Pyrimidones Vinylogous amides Tertiary alcohols Pyrazoles Heteroaromatic compounds Isoxazolidines Ureas Lactams Oxacyclic compounds Azacyclic compounds Carboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyrimidine - Thiophene carboxamide - Thiophene carboxylic acid or derivatives - Pyrimidone - Pyrimidine - Azole - Isoxazolidine - Pyrazole - Tertiary alcohol - Heteroaromatic compound - Thiophene - Vinylogous amide - Urea - Lactam - Oxacycle - Azacycle - Carboxylic acid derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Organic oxygen compound - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

SLC16A7 Tchem Monocarboxylate transporter 2 (0 Activities)

Discover Target: SLC16A7

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

SLC16A1 Tchem Monocarboxylate transporter 1 (1 Activities)

Discover Target: SLC16A1

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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 100 mg/mL (193.98 mM); Ethanol: 100 mg/mL (193.98 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 100
• DMSO(mM) Max Solubility: 193.982658
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 515.500 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 515.145 Da
• Monoisotopic Mass: 515.145 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 894.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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