8018-8189 Screening compound: 5-oxo-2-(phenylsulfanyl)-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxylic acid

8018-8189 Screening compound: 5-oxo-2-(phenylsulfanyl)-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxylic acid
8018-8189 Screening compound: 5-oxo-2-(phenylsulfanyl)-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-8189
5-oxo-2-(phenylsulfanyl)-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-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

8018-8189

Molecular Formula

C15H14O4S (C15 H14 O4 S)

Compound Name

5-oxo-2-(phenylsulfanyl)-4-oxatricyclo[4.2.1.0~3,7~]nonane-9-carboxylic acid

IUPAC name

5-oxo-2-(phenylsulfanyl)-4-oxatricyclo[4.2.1.0^{37}]nonane-9-carboxylic acid

SMILES

OC(C(C(CC1C2O3)C2Sc2ccccc2)C1C3=O)=O

InChI

InChI=1S/C15H14O4S/c16-14(17)10-9-6-8-11(10)15(18)19-12(8)13(9)20-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H,16,17)

InChI Key

QGDUFGHDYAYOLT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00416129

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

290.34

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.173

Distribution Coefficient, logD

-0.760

Water Solubility, LogSw

-2.30

Polar Surface Area

51.431

Acid Dissociation Constant (pKa)

4.47

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

46.67

8018-8189 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8018-8189 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-8189?
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What is the minimum amount of 8018-8189 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-8189
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-8189
  • 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 8018-8189 available by request