4184-0153 Screening compound: 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(2,2-dimethyloxan-4-yl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

4184-0153 Screening compound: 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(2,2-dimethyloxan-4-yl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
4184-0153 Screening compound: 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-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 4184-0153
2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-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

4184-0153

Molecular Formula

C32H35ClN2O3S (C32 H35 ClN2 O3 S)

Compound Name

2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(2,2-dimethyloxan-4-yl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

IUPAC name

2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(22-dimethyloxan-4-yl)-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-4-one

SMILES

CC(C)(C1)OCCC1N1C(SCC(c(cc2)ccc2Cl)=O)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C32H35ClN2O3S/c1-31(2)19-24(14-17-38-31)35-29(37)27-28(34-30(35)39-20-26(36)21-10-12-23(33)13-11-21)25-9-5-4-8-22(25)18-32(27)15-6-3-7-16-32/h4-5,8-13,24H,3,6-7,14-20H2,1-2H3/t24-/m0/s1

InChI Key

CRNVWWNMABQICT-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD01175137

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

563.16

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.690

Distribution Coefficient, logD

6.690

Water Solubility, LogSw

-6.11

Polar Surface Area

45.217

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

3.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.90

4184-0153 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 4184-0153 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4184-0153?
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What is the minimum amount of 4184-0153 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4184-0153
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4184-0153
  • 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 4184-0153 available by request