SR 13800 - ≥98%(HPLC) , CAS No.227321-12-2

CAS: 227321-12-2 Cat. No.: S288591 Molecular Weight: 435.58 PubChem CID: 5282542

GRADE & PURITY ≥98%(HPLC)

Synonyms

MCT1-IN-2

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product Describtion:

MCT1-IN-2 is a potent monocarboxylate transporter 1 (MCT1) inhibitor. MCT1-IN-2 has anti-cancer activity

Specifications

Synonyms

MCT1-IN-2

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent MCT1 inhibitor (IC50= 0.5 nM); blocks proliferation of Raji lymphoma cellsin vitro. Also inhibits lactate uptake in breast cancer cellsin vitro.

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: CC(C)CC1=NN(C(=O)C2=C(N(C=C12)CC3=CC=CC4=CC=CC=C43)SCCCO)C
• IUPAC Name: 5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
• InChIKey: VDAVMXLEMHVXOG-UHFFFAOYSA-N
• INCHI: 1S/C25H29N3O2S/c1-17(2)14-22-21-16-28(15-19-10-6-9-18-8-4-5-11-20(18)19)25(31-13-7-12-29)23(21)24(30)27(3)26-22/h4-6,8-11,16-17,29H,7,12-15H2,1-3H3
• Isomeric SMILES: CC(C)CC1=NN(C(=O)C2=C(N(C=C12)CC3=CC=CC4=CC=CC=C43)SCCCO)C
• PubChem CID: 5282542
• Molecular Weight: 435.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Pyrrolo[3,4-d]pyridazines Pyridazinones Alkylarylthioethers Vinylogous thioesters Substituted pyrroles Vinylogous amides Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - Pyrrolo[3,4-d]pyridazine - Aryl thioether - Pyridazinone - Alkylarylthioether - Pyridazine - Vinylogous thioester - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Vinylogous amide - Lactam - Azacycle - Organoheterocyclic compound - Thioether - Sulfenyl compound - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Alcohol - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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)

SLC16A1 Tchem Monocarboxylate transporter 1 (5 Activities)

Discover Target: SLC16A1

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

MCF7 (126967 Activities)

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

Raji (5516 Activities)

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

MDA-MB-231 (73002 Activities)

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

PBMC (10003 Activities)

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

SLC16A1 Tchem Monocarboxylate transporter 1 (146 Activities)

Discover Target: SLC16A1

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

Liver (3974 Activities)

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

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

Brain (1 Activities)

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

Blood (6 Activities)

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

Plasma (328 Activities)

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

Lung (9 Activities)

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

Kidney (1278 Activities)

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

Spleen (906 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 43.56, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 8.71, Max Conc. mM: 20
• Sensitivity: Light sensitive
• Molecular Weight: 435.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 435.198 Da
• Monoisotopic Mass: 435.198 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 655.000
• 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