2752-0158 Screening compound: 2-(benzylsulfanyl)-3-(2,2-dimethyloxan-4-yl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

2752-0158 Screening compound: 2-(benzylsulfanyl)-3-(2,2-dimethyloxan-4-yl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
2752-0158 Screening compound: 2-(benzylsulfanyl)-3-(2,2-dimethyloxan-4-yl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 2752-0158
2-(benzylsulfanyl)-3-(2,2-dimethyloxan-4-yl)-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

2752-0158

Molecular Formula

C31H36N2O2S (C31 H36 N2 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)(C1)OCCC1N1C(SCc2ccccc2)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C31H36N2O2S/c1-30(2)20-24(15-18-35-30)33-28(34)26-27(32-29(33)36-21-22-11-5-3-6-12-22)25-14-8-7-13-23(25)19-31(26)16-9-4-10-17-31/h3,5-8,11-14,24H,4,9-10,15-21H2,1-2H3/t24-/m0/s1

InChI Key

ADGWWXNZQJZZDN-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD00688828

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.71

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

6.293

Distribution Coefficient, logD

6.293

Water Solubility, LogSw

-5.35

Polar Surface Area

31.970

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

2.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.40

2752-0158 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

GABA Library (7115 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Eye
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
  • Ion Channels
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 2752-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2752-0158?
Check Price and Availability of 2752-0158, 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 2752-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2752-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2752-0158
  • 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 2752-0158 available by request