4164-0117 Screening compound: 2-(butylsulfanyl)-3-(4-methylphenyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one

4164-0117 Screening compound: 2-(butylsulfanyl)-3-(4-methylphenyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one
4164-0117 Screening compound: 2-(butylsulfanyl)-3-(4-methylphenyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4164-0117
2-(butylsulfanyl)-3-(4-methylphenyl)-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

4164-0117

Molecular Formula

C28H32N2OS (C28 H32 N2 OS)

Compound Name

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

IUPAC name

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

SMILES

CCCCSC(N1c2ccc(C)cc2)=NC(c2c(CC34CCCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C28H32N2OS/c1-3-4-18-32-27-29-25-23-11-7-6-10-21(23)19-28(16-8-5-9-17-28)24(25)26(31)30(27)22-14-12-20(2)13-15-22/h6-7,10-15H,3-5,8-9,16-19H2,1-2H3

InChI Key

CNUKQXXRPLTYIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00688838

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.64

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

7.280

Distribution Coefficient, logD

7.269

Water Solubility, LogSw

-5.69

Polar Surface Area

25.209

Acid Dissociation Constant (pKa)

23.30

Base Dissociation Constant (pKb)

5.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.90

4164-0117 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 4164-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4164-0117?
Check Price and Availability of 4164-0117, 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 4164-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4164-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4164-0117
  • 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 4164-0117 available by request