4184-0029 Screening compound: 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(cyclopentylmethyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

4184-0029 Screening compound: 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(cyclopentylmethyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
4184-0029 Screening compound: 2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(cyclopentylmethyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4184-0029
2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-3-(cyclopentylmethyl)-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

4184-0029

Molecular Formula

C31H33ClN2O2S (C31 H33 ClN2 O2 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(CSC(N1CC2CCCC2)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O)c(cc1)ccc1Cl

InChI

InChI=1S/C31H33ClN2O2S/c32-24-14-12-22(13-15-24)26(35)20-37-30-33-28-25-11-5-4-10-23(25)18-31(16-6-1-7-17-31)27(28)29(36)34(30)19-21-8-2-3-9-21/h4-5,10-15,21H,1-3,6-9,16-20H2

InChI Key

FUIADPODHFZLOZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01174990

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.13

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.498

Distribution Coefficient, logD

7.498

Water Solubility, LogSw

-6.47

Polar Surface Area

39.354

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

3.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.20

4184-0029 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

GABA Library (7115 compounds)

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 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:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Eye
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
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 4184-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4184-0029?
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What is the minimum amount of 4184-0029 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4184-0029
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4184-0029
  • 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 4184-0029 available by request