4164-0115 Screening compound: 3-(4-methylphenyl)-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

4164-0115 Screening compound: 3-(4-methylphenyl)-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
4164-0115 Screening compound: 3-(4-methylphenyl)-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4164-0115
3-(4-methylphenyl)-2-(methylsulfanyl)-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

4164-0115

Molecular Formula

C25H26N2OS (C25 H26 N2 OS)

Compound Name

3-(4-methylphenyl)-2-(methylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

IUPAC name

3-(4-methylphenyl)-2-(methylsulfanyl)-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclohexan]-4-one

SMILES

Cc(cc1)ccc1N1C(SC)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C25H26N2OS/c1-17-10-12-19(13-11-17)27-23(28)21-22(26-24(27)29-2)20-9-5-4-8-18(20)16-25(21)14-6-3-7-15-25/h4-5,8-13H,3,6-7,14-16H2,1-2H3

InChI Key

QCZNPFNCBDJERF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00688836

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.712

Distribution Coefficient, logD

5.645

Water Solubility, LogSw

-5.29

Polar Surface Area

25.209

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

6.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

4164-0115 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4164-0115 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4164-0115?
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What is the minimum amount of 4164-0115 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4164-0115
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4164-0115
  • 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 4164-0115 available by request