3807-0895 Screening compound: 3-benzyl-2-[(2-methylallyl)sulfanyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

3807-0895 Screening compound: 3-benzyl-2-[(2-methylallyl)sulfanyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one
3807-0895 Screening compound: 3-benzyl-2-[(2-methylallyl)sulfanyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3807-0895
3-benzyl-2-[(2-methylallyl)sulfanyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[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

3807-0895

Molecular Formula

C22H24N2OS2 (C22 H24 N2 OS2)

Compound Name

3-benzyl-2-[(2-methylallyl)sulfanyl]-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one

IUPAC name

4-benzyl-5-[(2-methylprop-2-en-1-yl)sulfanyl]-8-thia-46-diazatricyclo[7.5.0.0^{27}]tetradeca-1(9)2(7)5-trien-3-one

SMILES

CC(CSC(N1Cc2ccccc2)=Nc(sc2c3CCCCC2)c3C1=O)=C

InChI

InChI=1S/C22H24N2OS2/c1-15(2)14-26-22-23-20-19(17-11-7-4-8-12-18(17)27-20)21(25)24(22)13-16-9-5-3-6-10-16/h3,5-6,9-10H,1,4,7-8,11-14H2,2H3

InChI Key

YGPVVRVVSCZQJD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01875915

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.58

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

6.270

Distribution Coefficient, logD

6.270

Water Solubility, LogSw

-5.35

Polar Surface Area

26.196

Acid Dissociation Constant (pKa)

25.20

Base Dissociation Constant (pKb)

-2.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

3807-0895 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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 3807-0895 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3807-0895?
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What is the minimum amount of 3807-0895 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3807-0895
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3807-0895
  • 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 3807-0895 available by request