D052-0025 Screening compound: 7-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

D052-0025 Screening compound: 7-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
D052-0025 Screening compound: 7-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-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 D052-0025
7-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-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

D052-0025

Molecular Formula

C18H19ClN6O4S3 (C18 H19 ClN6 O4 S3)

Compound Name

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

IUPAC name

7-[2-(4-chloro-35-dimethyl-1H-pyrazol-1-yl)acetamido]-3-{[(5-methyl-134-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

Cc(n(CC(NC(C1SCC(CSc2nnc(C)s2)=C(C(O)=O)N11)C1=O)=O)nc1C)c1Cl

InChI

InChI=1S/C18H19ClN6O4S3/c1-7-12(19)8(2)24(23-7)4-11(26)20-13-15(27)25-14(17(28)29)10(5-30-16(13)25)6-31-18-22-21-9(3)32-18/h13,16H,4-6H2,1-3H3,(H,20,26)(H,28,29)

InChI Key

UYNAOHKTVNWMQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04139990

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.04

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

0.492

Distribution Coefficient, logD

-4.770

Water Solubility, LogSw

-2.48

Polar Surface Area

106.458

Acid Dissociation Constant (pKa)

2.81

Base Dissociation Constant (pKb)

-6.34

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.40

D052-0025 in Drug Discovery

Included in Screening Libraries

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 D052-0025 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D052-0025?
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What is the minimum amount of D052-0025 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D052-0025
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D052-0025
  • 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 D052-0025 available by request