8640-0114 Screening compound: 7-benzyl-2-(isopentylsulfanyl)-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

8640-0114 Screening compound: 7-benzyl-2-(isopentylsulfanyl)-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one
8640-0114 Screening compound: 7-benzyl-2-(isopentylsulfanyl)-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8640-0114
7-benzyl-2-(isopentylsulfanyl)-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-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

8640-0114

Molecular Formula

C27H29N3OS2 (C27 H29 N3 OS2)

Compound Name

7-benzyl-2-(isopentylsulfanyl)-3-phenyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

IUPAC name

11-benzyl-5-[(3-methylbutyl)sulfanyl]-4-phenyl-8-thia-4611-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CC(C)CCSC(N1c2ccccc2)=Nc(sc2c3CCN(Cc4ccccc4)C2)c3C1=O

InChI

InChI=1S/C27H29N3OS2/c1-19(2)14-16-32-27-28-25-24(26(31)30(27)21-11-7-4-8-12-21)22-13-15-29(18-23(22)33-25)17-20-9-5-3-6-10-20/h3-12,19H,13-18H2,1-2H3

InChI Key

OIGYWEBWZCAWJZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01857659

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.68

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.988

Distribution Coefficient, logD

5.987

Water Solubility, LogSw

-5.51

Polar Surface Area

28.728

Acid Dissociation Constant (pKa)

24.82

Base Dissociation Constant (pKb)

4.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

8640-0114 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 8640-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8640-0114?
Check Price and Availability of 8640-0114, 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 8640-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0114
  • 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 8640-0114 available by request