4184-0097 Screening compound: 2-(benzylsulfanyl)-3-cyclopentyl-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one

4184-0097 Screening compound: 2-(benzylsulfanyl)-3-cyclopentyl-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one
4184-0097 Screening compound: 2-(benzylsulfanyl)-3-cyclopentyl-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4184-0097
2-(benzylsulfanyl)-3-cyclopentyl-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

4184-0097

Molecular Formula

C28H30N2OS (C28 H30 N2 OS)

Compound Name

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

IUPAC name

2-(benzylsulfanyl)-3-cyclopentyl-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclopentan]-4-one

SMILES

O=C1N(C2CCCC2)C(SCc2ccccc2)=NC2=C1C1(CCCC1)Cc1c2cccc1

InChI

InChI=1S/C28H30N2OS/c31-26-24-25(23-15-7-4-12-21(23)18-28(24)16-8-9-17-28)29-27(30(26)22-13-5-6-14-22)32-19-20-10-2-1-3-11-20/h1-4,7,10-12,15,22H,5-6,8-9,13-14,16-19H2

InChI Key

IHCPZDHJNYHNGA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01175063

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.63

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.022

Distribution Coefficient, logD

6.022

Water Solubility, LogSw

-5.85

Polar Surface Area

25.503

Acid Dissociation Constant (pKa)

22.99

Base Dissociation Constant (pKb)

2.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

4184-0097 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

GPCR Targeted Library (31838 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Agro:
  • Agro
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4184-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4184-0097?
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What is the minimum amount of 4184-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4184-0097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4184-0097
  • 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 4184-0097 available by request