4184-0132 Screening compound: 3-(2,2-dimethyloxan-4-yl)-2-(ethylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one

4184-0132 Screening compound: 3-(2,2-dimethyloxan-4-yl)-2-(ethylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one
4184-0132 Screening compound: 3-(2,2-dimethyloxan-4-yl)-2-(ethylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4184-0132
3-(2,2-dimethyloxan-4-yl)-2-(ethylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-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

4184-0132

Molecular Formula

C25H32N2O2S (C25 H32 N2 O2 S)

Compound Name

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

IUPAC name

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

SMILES

CCSC(N1C2CC(C)(C)OCC2)=NC(c2c(CC34CCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C25H32N2O2S/c1-4-30-23-26-21-19-10-6-5-9-17(19)15-25(12-7-8-13-25)20(21)22(28)27(23)18-11-14-29-24(2,3)16-18/h5-6,9-10,18H,4,7-8,11-16H2,1-3H3/t18-/m0/s1

InChI Key

UHHKMLFKHFSOIA-SFHVURJKSA-N

MDL Number (MFCD)

MFCD01175111

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.117

Distribution Coefficient, logD

5.117

Water Solubility, LogSw

-4.94

Polar Surface Area

32.607

Acid Dissociation Constant (pKa)

22.99

Base Dissociation Constant (pKb)

2.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

4184-0132 in Drug Discovery

Included in Screening Libraries

GABA Library (7115 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Cardiovascular
Targets:
  • GPCR
  • Ion Channels
  • 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 4184-0132 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4184-0132?
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What is the minimum amount of 4184-0132 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4184-0132
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4184-0132
  • 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 4184-0132 available by request