8018-3952 Screening compound: N~1~-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methyl]-2-(9H-purin-6-ylsulfanyl)acetamide

8018-3952 Screening compound: N~1~-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methyl]-2-(9H-purin-6-ylsulfanyl)acetamide
8018-3952 Screening compound: N~1~-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methyl]-2-(9H-purin-6-ylsulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-3952
N~1~-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methyl]-2-(9H-purin-6-ylsulfanyl)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

8018-3952

Molecular Formula

C16H14N6O3S (C16 H14 N6 O3 S)

Compound Name

N~1~-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)methyl]-2-(9H-purin-6-ylsulfanyl)acetamide

IUPAC name

N-[(3-oxo-34-dihydro-2H-14-benzoxazin-7-yl)methyl]-2-(9H-purin-6-ylsulfanyl)acetamide

SMILES

O=C(CSc1ncnc2c1nc[nH]2)NCc(cc1)cc(OC2)c1NC2=O

InChI

InChI=1S/C16H14N6O3S/c23-12-5-25-11-3-9(1-2-10(11)22-12)4-17-13(24)6-26-16-14-15(19-7-18-14)20-8-21-16/h1-3,7-8H,4-6H2,(H,17,24)(H,22,23)(H,18,19,20,21)

InChI Key

XWZHMJAQLQRWLG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07658461

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.39

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

0.097

Distribution Coefficient, logD

0.097

Water Solubility, LogSw

-2.40

Polar Surface Area

100.276

Acid Dissociation Constant (pKa)

10.82

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.75

8018-3952 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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
  • 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 8018-3952 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-3952?
Check Price and Availability of 8018-3952, 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 8018-3952 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-3952
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-3952
  • 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 8018-3952 available by request