8640-0103 Screening compound: 6-isopropyl-3-(3-methylphenyl)-2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

8640-0103 Screening compound: 6-isopropyl-3-(3-methylphenyl)-2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one
8640-0103 Screening compound: 6-isopropyl-3-(3-methylphenyl)-2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8640-0103
6-isopropyl-3-(3-methylphenyl)-2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-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

8640-0103

Molecular Formula

C28H28N2O2S2 (C28 H28 N2 O2 S2)

Compound Name

6-isopropyl-3-(3-methylphenyl)-2-{[(E)-3-phenyl-2-propenyl]sulfanyl}-3,5,6,8-tetrahydro-4H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-one

IUPAC name

4-(3-methylphenyl)-5-{[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}-12-(propan-2-yl)-11-oxa-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)5-trien-3-one

SMILES

CC(C)C(C1)OCc2c1c(C(N(c1cc(C)ccc1)C(SC/C=C/c1ccccc1)=N1)=O)c1s2

InChI

InChI=1S/C28H28N2O2S2/c1-18(2)23-16-22-24(17-32-23)34-26-25(22)27(31)30(21-13-7-9-19(3)15-21)28(29-26)33-14-8-12-20-10-5-4-6-11-20/h4-13,15,18,23H,14,16-17H2,1-3H3/t23-/m1/s1

InChI Key

YQZBRMYYMFGNBV-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD03685546

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.67

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.219

Distribution Coefficient, logD

7.219

Water Solubility, LogSw

-5.68

Polar Surface Area

33.334

Acid Dissociation Constant (pKa)

24.08

Base Dissociation Constant (pKb)

0.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

8640-0103 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)

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 8640-0103 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8640-0103?
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What is the minimum amount of 8640-0103 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8640-0103
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8640-0103
  • 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 8640-0103 available by request