4184-0102 Screening compound: 2-[3-(cyclohexylmethyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl]acetonitrile

4184-0102 Screening compound: 2-[3-(cyclohexylmethyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl]acetonitrile
4184-0102 Screening compound: 2-[3-(cyclohexylmethyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl]acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4184-0102
2-[3-(cyclohexylmethyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl]acetonitrile

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

4184-0102

Molecular Formula

C26H31N3OS (C26 H31 N3 OS)

Compound Name

2-[3-(cyclohexylmethyl)-4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-ylsulfanyl]acetonitrile

IUPAC name

2-[3-(cyclohexylmethyl)-4-oxo-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-2-ylsulfanyl]acetonitrile

SMILES

N#CCSC(N1CC2CCCCC2)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C26H31N3OS/c27-15-16-31-25-28-23-21-12-6-5-11-20(21)17-26(13-7-2-8-14-26)22(23)24(30)29(25)18-19-9-3-1-4-10-19/h5-6,11-12,19H,1-4,7-10,13-14,16-18H2

InChI Key

DNNBYDAITZOXQL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01175070

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.62

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.029

Distribution Coefficient, logD

6.029

Water Solubility, LogSw

-5.83

Polar Surface Area

43.505

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

2.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.70

4184-0102 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)

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 4184-0102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4184-0102?
Check Price and Availability of 4184-0102, 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 4184-0102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4184-0102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4184-0102
  • 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 4184-0102 available by request