D052-0042 Screening compound: 3-[(acetyloxy)methyl]-7-[2-(4-chloro-5-methyl-1H-pyrazol-1-yl)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

D052-0042 Screening compound: 3-[(acetyloxy)methyl]-7-[2-(4-chloro-5-methyl-1H-pyrazol-1-yl)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
D052-0042 Screening compound: 3-[(acetyloxy)methyl]-7-[2-(4-chloro-5-methyl-1H-pyrazol-1-yl)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D052-0042
3-[(acetyloxy)methyl]-7-[2-(4-chloro-5-methyl-1H-pyrazol-1-yl)acetamido]-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

D052-0042

Molecular Formula

C16H17ClN4O6S (C16 H17 ClN4 O6 S)

Compound Name

3-[(acetyloxy)methyl]-7-[2-(4-chloro-5-methyl-1H-pyrazol-1-yl)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

IUPAC name

3-[(acetyloxy)methyl]-7-[2-(4-chloro-5-methyl-1H-pyrazol-1-yl)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

CC(OCC(CSC1C2NC(Cn3ncc(Cl)c3C)=O)=C(C(O)=O)N1C2=O)=O

InChI

InChI=1S/C16H17ClN4O6S/c1-7-10(17)3-18-20(7)4-11(23)19-12-14(24)21-13(16(25)26)9(5-27-8(2)22)6-28-15(12)21/h3,12,15H,4-6H2,1-2H3,(H,19,23)(H,25,26)

InChI Key

MUMUPZUTYIGMKN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05667009

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.85

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

-0.216

Distribution Coefficient, logD

-5.842

Water Solubility, LogSw

-2.42

Polar Surface Area

104.935

Acid Dissociation Constant (pKa)

2.44

Base Dissociation Constant (pKb)

-5.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.80

D052-0042 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 D052-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D052-0042?
Check Price and Availability of D052-0042, 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 D052-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D052-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D052-0042
  • 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 D052-0042 available by request