4209-0034 Screening compound: 3-(cyclohexylmethyl)-2-[(2-phenylethyl)sulfanyl]-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one

4209-0034 Screening compound: 3-(cyclohexylmethyl)-2-[(2-phenylethyl)sulfanyl]-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one
4209-0034 Screening compound: 3-(cyclohexylmethyl)-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 4209-0034
3-(cyclohexylmethyl)-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

4209-0034

Molecular Formula

C31H36N2OS (C31 H36 N2 OS)

Compound Name

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

IUPAC name

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

SMILES

O=C1N(CC2CCCCC2)C(SCCc2ccccc2)=NC2=C1C1(CCCC1)Cc1c2cccc1

InChI

InChI=1S/C31H36N2OS/c34-29-27-28(26-16-8-7-15-25(26)21-31(27)18-9-10-19-31)32-30(33(29)22-24-13-5-2-6-14-24)35-20-17-23-11-3-1-4-12-23/h1,3-4,7-8,11-12,15-16,24H,2,5-6,9-10,13-14,17-22H2

InChI Key

AADHIXIJOLQJHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01556779

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.71

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

8.019

Distribution Coefficient, logD

8.019

Water Solubility, LogSw

-6.16

Polar Surface Area

26.107

Acid Dissociation Constant (pKa)

22.99

Base Dissociation Constant (pKb)

2.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.40

4209-0034 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

Regenerative Medicine Focused Library (23016 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
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with 4209-0034 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4209-0034?
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What is the minimum amount of 4209-0034 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4209-0034
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4209-0034
  • 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 4209-0034 available by request