4232-0121 Screening compound: 3-(2,2-dimethyloxan-4-yl)-2-(propylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

4232-0121 Screening compound: 3-(2,2-dimethyloxan-4-yl)-2-(propylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
4232-0121 Screening compound: 3-(2,2-dimethyloxan-4-yl)-2-(propylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4232-0121
3-(2,2-dimethyloxan-4-yl)-2-(propylsulfanyl)-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

4232-0121

Molecular Formula

C27H36N2O2S (C27 H36 N2 O2 S)

Compound Name

3-(2,2-dimethyloxan-4-yl)-2-(propylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

IUPAC name

3-(22-dimethyloxan-4-yl)-2-(propylsulfanyl)-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-4-one

SMILES

CCCSC(N1C2CC(C)(C)OCC2)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C27H36N2O2S/c1-4-16-32-25-28-23-21-11-7-6-10-19(21)17-27(13-8-5-9-14-27)22(23)24(30)29(25)20-12-15-31-26(2,3)18-20/h6-7,10-11,20H,4-5,8-9,12-18H2,1-3H3/t20-/m0/s1

InChI Key

PMMHGMSAKWMVEB-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD01807197

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.66

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.927

Distribution Coefficient, logD

5.927

Water Solubility, LogSw

-5.35

Polar Surface Area

32.241

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

2.56

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.00

4232-0121 in Drug Discovery

Included in Screening Libraries

GABA Library (7115 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

Therapeutical areas:
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 4232-0121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4232-0121?
Check Price and Availability of 4232-0121, 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 4232-0121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4232-0121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4232-0121
  • 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 4232-0121 available by request