D052-0116 Screening compound: 3-[(acetyloxy)methyl]-7-[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

D052-0116 Screening compound: 3-[(acetyloxy)methyl]-7-[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
D052-0116 Screening compound: 3-[(acetyloxy)methyl]-7-[2-(3,5-dimethyl-4-nitro-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 D052-0116
3-[(acetyloxy)methyl]-7-[2-(3,5-dimethyl-4-nitro-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

D052-0116

Molecular Formula

C17H19N5O8S (C17 H19 N5 O8 S)

Compound Name

3-[(acetyloxy)methyl]-7-[2-(3,5-dimethyl-4-nitro-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-(35-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

CC(OCC(CSC1C2NC(Cn3nc(C)c([N+]([O-])=O)c3C)=O)=C(C(O)=O)N1C2=O)=O

InChI

InChI=1S/C17H19N5O8S/c1-7-13(22(28)29)8(2)20(19-7)4-11(24)18-12-15(25)21-14(17(26)27)10(5-30-9(3)23)6-31-16(12)21/h12,16H,4-6H2,1-3H3,(H,18,24)(H,26,27)

InChI Key

JSMGLSFRHRBDHH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05666951

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.43

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

-0.809

Distribution Coefficient, logD

-6.436

Water Solubility, LogSw

-1.61

Polar Surface Area

138.068

Acid Dissociation Constant (pKa)

2.44

Base Dissociation Constant (pKb)

3.24

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.10

D052-0116 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 D052-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D052-0116?
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What is the minimum amount of D052-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D052-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D052-0116
  • 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 D052-0116 available by request