4222-0217 Screening compound: 3-(2-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

4222-0217 Screening compound: 3-(2-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
4222-0217 Screening compound: 3-(2-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4222-0217
3-(2-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

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

4222-0217

Molecular Formula

C27H28N2O2S (C27 H28 N2 O2 S)

Compound Name

3-(2-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

IUPAC name

3-(2-methoxyphenyl)-2-(prop-2-en-1-ylsulfanyl)-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-4-one

SMILES

COc(cccc1)c1N1C(SCC=C)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C27H28N2O2S/c1-3-17-32-26-28-24-20-12-6-5-11-19(20)18-27(15-9-4-10-16-27)23(24)25(30)29(26)21-13-7-8-14-22(21)31-2/h3,5-8,11-14H,1,4,9-10,15-18H2,2H3

InChI Key

YHNKXZRERRCDIW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01993038

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.913

Distribution Coefficient, logD

5.841

Water Solubility, LogSw

-5.37

Polar Surface Area

32.539

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

6.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

4222-0217 in Drug Discovery

Included in Screening Libraries

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 4222-0217 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4222-0217?
Check Price and Availability of 4222-0217, 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 4222-0217 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4222-0217
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4222-0217
  • 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 4222-0217 available by request