C870-0149 Screening compound: benzyl 2-[5-oxo-3-phenyl-1-thioxo[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidin-4(5H)-yl]acetate

C870-0149 Screening compound: benzyl 2-[5-oxo-3-phenyl-1-thioxo[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidin-4(5H)-yl]acetate
C870-0149 Screening compound: benzyl 2-[5-oxo-3-phenyl-1-thioxo[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidin-4(5H)-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C870-0149
benzyl 2-[5-oxo-3-phenyl-1-thioxo[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidin-4(5H)-yl]acetate

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

C870-0149

Molecular Formula

C23H16N2O3S3 (C23 H16 N2 O3 S3)

Compound Name

benzyl 2-[5-oxo-3-phenyl-1-thioxo[1,3]thiazolo[3,4-a]thieno[2,3-e]pyrimidin-4(5H)-yl]acetate

IUPAC name

benzyl 2-{7-oxo-10-phenyl-12-sulfanylidene-511-dithia-18-diazatricyclo[7.3.0.0^{26}]dodeca-2(6)39-trien-8-yl}acetate

SMILES

O=C(CN(C(N1c2c3scc2)=C(c2ccccc2)SC1=S)C3=O)OCc1ccccc1

InChI

InChI=1S/C23H16N2O3S3/c26-18(28-14-15-7-3-1-4-8-15)13-24-21-19(16-9-5-2-6-10-16)31-23(29)25(21)17-11-12-30-20(17)22(24)27/h1-12H,13-14H2

InChI Key

NVGQTFUAXWQYIG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14802153

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.228

Distribution Coefficient, logD

5.228

Water Solubility, LogSw

-5.40

Polar Surface Area

39.341

Acid Dissociation Constant (pKa)

25.55

Base Dissociation Constant (pKb)

-8.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

C870-0149 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with C870-0149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C870-0149?
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What is the minimum amount of C870-0149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C870-0149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C870-0149
  • 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 C870-0149 available by request