D585-0053 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]acetamide

D585-0053 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]acetamide
D585-0053 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D585-0053
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]acetamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D585-0053

Molecular Formula

C15H13N5O4S (C15 H13 N5 O4 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]acetamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-[(6-hydroxy-9H-purin-2-yl)sulfanyl]acetamide

SMILES

Oc1c2nc[nH]c2nc(SCC(NCc(cc2)cc3c2OCO3)=O)n1

InChI

InChI=1S/C15H13N5O4S/c21-11(16-4-8-1-2-9-10(3-8)24-7-23-9)5-25-15-19-13-12(14(22)20-15)17-6-18-13/h1-3,6H,4-5,7H2,(H,16,21)(H2,17,18,19,20,22)

InChI Key

YZKNCHJEGTZYQZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27594343

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.37

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.715

Distribution Coefficient, logD

0.176

Water Solubility, LogSw

-2.21

Polar Surface Area

98.434

Acid Dissociation Constant (pKa)

7.01

Base Dissociation Constant (pKb)

2.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

D585-0053 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

Nucleoside Mimetics Library (2197 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

Purine Based Nucleoside Mimetics Library (1131 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Cancer
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Structure:
  • Mimetics
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D585-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D585-0053?
Check Price and Availability of D585-0053, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of D585-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D585-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D585-0053
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of D585-0053 available by request