4447-0226 Screening compound: ethyl 2-{2-oxo-1-oxaspiro[4.5]decane-4-amido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

4447-0226 Screening compound: ethyl 2-{2-oxo-1-oxaspiro[4.5]decane-4-amido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
4447-0226 Screening compound: ethyl 2-{2-oxo-1-oxaspiro[4.5]decane-4-amido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4447-0226
ethyl 2-{2-oxo-1-oxaspiro[4.5]decane-4-amido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

4447-0226

Molecular Formula

C21H27NO5S (C21 H27 NO5 S)

Compound Name

ethyl 2-{2-oxo-1-oxaspiro[4.5]decane-4-amido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-{2-oxo-1-oxaspiro[4.5]decane-4-amido}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(C(C2)C3(CCCCC3)OC2=O)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C21H27NO5S/c1-2-26-20(25)17-13-8-4-5-9-15(13)28-19(17)22-18(24)14-12-16(23)27-21(14)10-6-3-7-11-21/h14H,2-12H2,1H3,(H,22,24)/t14-/m1/s1

InChI Key

CFNROUXGDAOCPY-CQSZACIVSA-N

MDL Number (MFCD)

MFCD03017275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.685

Distribution Coefficient, logD

0.379

Water Solubility, LogSw

-4.13

Polar Surface Area

64.109

Acid Dissociation Constant (pKa)

4.09

Base Dissociation Constant (pKb)

-6.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.70

4447-0226 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4447-0226 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4447-0226?
Check Price and Availability of 4447-0226, 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 4447-0226 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4447-0226
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4447-0226
  • 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 4447-0226 available by request