DS-437 - Moligand™, ≥98% , CAS No.1674364-87-4

CAS: 1674364-87-4 Cat. No.: D646188 Molecular Weight: 397.45 EC Number: 110-339-7 PubChem CID: 122178085

GRADE & PURITY Moligand™, ≥98%

Synonyms

5'-S-[2-[[(ethylamino)carbonyl]amino]ethyl]-5'-thio-adenosine | 1-(2-((((2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)ethyl)-3-ethylurea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

DS-437 is a dual PRMT5/7 inhibitor (IC50s of PRMT5/7=6 μM). DS-437 is selective for PRMT5 and PRMT7 over 29 other human protein-, DNA-, and RNA-methyltransferases. DS-437 is a S-adenosylmethionine (SAM)-competitive inhibitor of PRMT5. DS-437 also inhibits DNMT3A and DNMT3B, with IC50s of 52 and 62 μM, respectively. DS-437 inhibits the methylation of FOXP3

Specifications

Synonyms

5'-S-[2-[[(ethylamino)carbonyl]amino]ethyl]-5'-thio-adenosine | 1-(2-((((2S, 3S, 4R, 5R)-5-(6-Amino-9H-purin-9-yl)-3, 4-dihydroxytetrahydrofuran-2-yl)methyl)thio)ethyl)-3-ethylurea

Specifications & Purity

Moligand™, ≥98%

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCNC(=O)NCCSCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
• IUPAC Name: 1-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-3-ethylurea
• InChIKey: CACMCLIHCDTJHL-IDTAVKCVSA-N
• INCHI: 1S/C15H23N7O4S/c1-2-17-15(25)18-3-4-27-5-8-10(23)11(24)14(26-8)22-7-21-9-12(16)19-6-20-13(9)22/h6-8,10-11,14,23-24H,2-5H2,1H3,(H2,16,19,20)(H2,17,18,25)/t8-,10-,11-,14-/m1/s1
• Isomeric SMILES: CCNC(=O)NCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
• PubChem CID: 122178085
• Molecular Weight: 397.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • Class 5'-deoxyribonucleosides
      • Subclass 5'-deoxy-5'-thionucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: 5'-deoxyribonucleosides
• Subclass: 5'-deoxy-5'-thionucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: 5'-deoxy-5'-thionucleosides
• Alternative Parents: Glycosylamines 6-aminopurines Pentoses Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Tetrahydrofurans Heteroaromatic compounds Ureas 1,2-diols Secondary alcohols Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Dialkylthioethers Carbonyl compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5'-deoxy-5'-thionucleoside - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Pentose monosaccharide - Imidazopyrimidine - Purine - Aminopyrimidine - Monosaccharide - N-substituted imidazole - Pyrimidine - Imidolactam - Tetrahydrofuran - Heteroaromatic compound - Azole - Imidazole - Urea - Secondary alcohol - Carbonic acid derivative - 1,2-diol - Sulfenyl compound - Thioether - Azacycle - Oxacycle - Organoheterocyclic compound - Dialkylthioether - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Amine - Primary amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.
• 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)

DNMT3A Tclin DNA (cytosine-5)-methyltransferase 3A (310 Activities)

Discover Target: DNMT3A

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

MDA-MB-231 (73002 Activities)

Explore this target

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

PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)

Discover Target: PRMT1

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

PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)

Discover Target: PRMT3

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

DNMT3B Tchem DNA (cytosine-5)-methyltransferase 3B (150 Activities)

Discover Target: DNMT3B

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

PRMT6 Tchem Protein arginine N-methyltransferase 6 (321 Activities)

Discover Target: PRMT6

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

PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)

Discover Target: PRMT5

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

PRMT8 Tchem Protein arginine N-methyltransferase 8 (122 Activities)

Discover Target: PRMT8

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

PRMT5 Tchem PRMT5/MEP50 complex (963 Activities)

Discover Target: PRMT5

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 125 mg/mL (314.50 mM; Need ultrasonic)
• Molecular Weight: 397.500 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 397.153 Da
• Monoisotopic Mass: 397.153 Da
• Topological Polar Surface Area: 186.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 505.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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