4209-0022 Screening compound: 3-cyclopentyl-2-[(2-phenylethyl)sulfanyl]-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one

4209-0022 Screening compound: 3-cyclopentyl-2-[(2-phenylethyl)sulfanyl]-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one
4209-0022 Screening compound: 3-cyclopentyl-2-[(2-phenylethyl)sulfanyl]-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4209-0022
3-cyclopentyl-2-[(2-phenylethyl)sulfanyl]-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

4209-0022

Molecular Formula

C29H32N2OS (C29 H32 N2 OS)

Compound Name

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

IUPAC name

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

SMILES

O=C1N(C2CCCC2)C(SCCc2ccccc2)=NC2=C1C1(CCCC1)Cc1c2cccc1

InChI

InChI=1S/C29H32N2OS/c32-27-25-26(24-15-7-4-12-22(24)20-29(25)17-8-9-18-29)30-28(31(27)23-13-5-6-14-23)33-19-16-21-10-2-1-3-11-21/h1-4,7,10-12,15,23H,5-6,8-9,13-14,16-20H2

InChI Key

GOIKCIMZSXALJX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01556732

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.65

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.714

Distribution Coefficient, logD

6.714

Water Solubility, LogSw

-6.09

Polar Surface Area

25.503

Acid Dissociation Constant (pKa)

22.99

Base Dissociation Constant (pKb)

2.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.80

4209-0022 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 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:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
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 4209-0022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4209-0022?
Check Price and Availability of 4209-0022, 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 4209-0022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4209-0022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4209-0022
  • 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 4209-0022 available by request