D052-0098 Screening compound: 7-(4-bromo-1-methyl-1H-pyrazole-3-amido)-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

D052-0098 Screening compound: 7-(4-bromo-1-methyl-1H-pyrazole-3-amido)-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
D052-0098 Screening compound: 7-(4-bromo-1-methyl-1H-pyrazole-3-amido)-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 D052-0098
7-(4-bromo-1-methyl-1H-pyrazole-3-amido)-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

D052-0098

Molecular Formula

C16H15BrN6O4S3 (C16 H15 BrN6 O4 S3)

Compound Name

7-(4-bromo-1-methyl-1H-pyrazole-3-amido)-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-(4-bromo-1-methyl-1H-pyrazole-3-amido)-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

Cc1nnc(SCC(CSC2C3NC(c4nn(C)cc4Br)=O)=C(C(O)=O)N2C3=O)s1

InChI

InChI=1S/C16H15BrN6O4S3/c1-6-19-20-16(30-6)29-5-7-4-28-14-10(13(25)23(14)11(7)15(26)27)18-12(24)9-8(17)3-22(2)21-9/h3,10,14H,4-5H2,1-2H3,(H,18,24)(H,26,27)

InChI Key

AHEMKARJZWJBKW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03468403

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.44

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.397

Distribution Coefficient, logD

-4.865

Water Solubility, LogSw

-1.71

Polar Surface Area

107.473

Acid Dissociation Constant (pKa)

2.14

Base Dissociation Constant (pKb)

0.98

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.50

D052-0098 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 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 D052-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D052-0098?
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What is the minimum amount of D052-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D052-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D052-0098
  • 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 D052-0098 available by request