5218-3272 Screening compound: ethyl 2-{3-[(furan-2-yl)methyl]-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl}acetate

5218-3272 Screening compound: ethyl 2-{3-[(furan-2-yl)methyl]-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl}acetate
5218-3272 Screening compound: ethyl 2-{3-[(furan-2-yl)methyl]-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5218-3272
ethyl 2-{3-[(furan-2-yl)methyl]-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl}acetate

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

5218-3272

Molecular Formula

C26H28N2O4S (C26 H28 N2 O4 S)

Compound Name

ethyl 2-{3-[(furan-2-yl)methyl]-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl}acetate

IUPAC name

ethyl 2-{3-[(furan-2-yl)methyl]-4-oxo-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-2-ylsulfanyl}acetate

SMILES

CCOC(CSC(N1Cc2ccco2)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O)=O

InChI

InChI=1S/C26H28N2O4S/c1-2-31-21(29)17-33-25-27-23-20-11-5-4-9-18(20)15-26(12-6-3-7-13-26)22(23)24(30)28(25)16-19-10-8-14-32-19/h4-5,8-11,14H,2-3,6-7,12-13,15-17H2,1H3

InChI Key

AJLLNAIIWWVIIT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02240380

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.161

Distribution Coefficient, logD

5.161

Water Solubility, LogSw

-4.75

Polar Surface Area

53.728

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

3.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.30

5218-3272 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 5218-3272 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5218-3272?
Check Price and Availability of 5218-3272, 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 5218-3272 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5218-3272
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5218-3272
  • 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 5218-3272 available by request