D052-0031 Screening compound: 7-{2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamido}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

D052-0031 Screening compound: 7-{2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamido}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
D052-0031 Screening compound: 7-{2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamido}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D052-0031
7-{2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamido}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-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

D052-0031

Molecular Formula

C17H17ClF2N8O4S2 (C17 H17 ClF2 N8 O4 S2)

Compound Name

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

IUPAC name

7-{2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetamido}-3-{[(1-methyl-1H-1234-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

Cc(n(CC(NC(C1SCC(CSc2nnnn2C)=C(C(O)=O)N11)C1=O)=O)nc1C(F)F)c1Cl

InChI

InChI=1S/C17H17ClF2N8O4S2/c1-6-9(18)10(13(19)20)23-27(6)3-8(29)21-11-14(30)28-12(16(31)32)7(4-33-15(11)28)5-34-17-22-24-25-26(17)2/h11,13,15H,3-5H2,1-2H3,(H,21,29)(H,31,32)

InChI Key

WXJFBOCHVBPNTB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05667297

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.96

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

-0.065

Distribution Coefficient, logD

-5.327

Water Solubility, LogSw

-2.52

Polar Surface Area

124.323

Acid Dissociation Constant (pKa)

2.81

Base Dissociation Constant (pKb)

2.11

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.10

D052-0031 in Drug Discovery

Included in Screening Libraries

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

Selective Target Activity Profiling Library (14702 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D052-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D052-0031?
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What is the minimum amount of D052-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D052-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D052-0031
  • 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 D052-0031 available by request