D052-0110 Screening compound: 3-[(acetyloxy)methyl]-7-{2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

D052-0110 Screening compound: 3-[(acetyloxy)methyl]-7-{2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamido}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
D052-0110 Screening compound: 3-[(acetyloxy)methyl]-7-{2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-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 D052-0110
3-[(acetyloxy)methyl]-7-{2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-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

D052-0110

Molecular Formula

C19H18ClF3N4O6S (C19 H18 ClF3 N4 O6 S)

Compound Name

3-[(acetyloxy)methyl]-7-{2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-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-cyclopropyl-3-(trifluoromethyl)-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(F)(F)F)c(Cl)c3C3CC3)=O)=C(C(O)=O)N1C2=O)=O

InChI

InChI=1S/C19H18ClF3N4O6S/c1-7(28)33-5-9-6-34-17-12(16(30)27(17)14(9)18(31)32)24-10(29)4-26-13(8-2-3-8)11(20)15(25-26)19(21,22)23/h8,12,17H,2-6H2,1H3,(H,24,29)(H,31,32)

InChI Key

JVEJCSQMNQSWSK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04045881

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.89

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.642

Distribution Coefficient, logD

-3.985

Water Solubility, LogSw

-2.70

Polar Surface Area

104.763

Acid Dissociation Constant (pKa)

2.44

Base Dissociation Constant (pKb)

-5.15

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.60

D052-0110 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 D052-0110 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D052-0110?
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What is the minimum amount of D052-0110 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D052-0110
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D052-0110
  • 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 D052-0110 available by request