D052-0068 Screening compound: 3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-7-(2-phenylcyclopropaneamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

D052-0068 Screening compound: 3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-7-(2-phenylcyclopropaneamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
D052-0068 Screening compound: 3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-7-(2-phenylcyclopropaneamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D052-0068
3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-7-(2-phenylcyclopropaneamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

D052-0068

Molecular Formula

C20H20N6O4S2 (C20 H20 N6 O4 S2)

Compound Name

3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-7-(2-phenylcyclopropaneamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC name

3-{[(1-methyl-1H-1234-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-7-(2-phenylcyclopropaneamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

Cn1nnnc1SCC(CSC1C2NC(C(C3)C3c3ccccc3)=O)=C(C(O)=O)N1C2=O

InChI

InChI=1S/C20H20N6O4S2/c1-25-20(22-23-24-25)32-9-11-8-31-18-14(17(28)26(18)15(11)19(29)30)21-16(27)13-7-12(13)10-5-3-2-4-6-10/h2-6,12-14,18H,7-9H2,1H3,(H,21,27)(H,29,30)

InChI Key

QFJCOLLCUPTBTA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08680766

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.55

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.935

Distribution Coefficient, logD

-4.327

Water Solubility, LogSw

-2.05

Polar Surface Area

110.041

Acid Dissociation Constant (pKa)

2.81

Base Dissociation Constant (pKb)

1.62

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

40.00

D052-0068 in Drug Discovery

Included in Screening Libraries

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

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with D052-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D052-0068?
Check Price and Availability of D052-0068, 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 D052-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D052-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D052-0068
  • 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 D052-0068 available by request