4159-0100 Screening compound: 1-(isopentylsulfanyl)-4-(4-methylphenyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

4159-0100 Screening compound: 1-(isopentylsulfanyl)-4-(4-methylphenyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
4159-0100 Screening compound: 1-(isopentylsulfanyl)-4-(4-methylphenyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4159-0100
1-(isopentylsulfanyl)-4-(4-methylphenyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-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

4159-0100

Molecular Formula

C22H24N4OS2 (C22 H24 N4 OS2)

Compound Name

1-(isopentylsulfanyl)-4-(4-methylphenyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

IUPAC name

3-[(3-methylbutyl)sulfanyl]-7-(4-methylphenyl)-15-thia-2457-tetraazatetracyclo[7.6.0.0^{26}.0^{1014}]pentadeca-1(9)3510(14)-tetraen-8-one

SMILES

CC(C)CCSc(n1-c2c3c(CCC4)c4s2)nnc1N(c1ccc(C)cc1)C3=O

InChI

InChI=1S/C22H24N4OS2/c1-13(2)11-12-28-22-24-23-21-25(15-9-7-14(3)8-10-15)19(27)18-16-5-4-6-17(16)29-20(18)26(21)22/h7-10,13H,4-6,11-12H2,1-3H3

InChI Key

LPYCYUGJMOTTPG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03447283

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.382

Distribution Coefficient, logD

5.382

Water Solubility, LogSw

-5.37

Polar Surface Area

39.710

Acid Dissociation Constant (pKa)

19.36

Base Dissociation Constant (pKb)

-0.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

4159-0100 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4159-0100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4159-0100?
Check Price and Availability of 4159-0100, 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 4159-0100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4159-0100
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4159-0100
  • 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 4159-0100 available by request