Y500-0968 Screening compound: dimethyl 2-[1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,2,6-trimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinyliden]-1,3-dithiole-4,5-dicarboxylate

Y500-0968 Screening compound: dimethyl 2-[1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,2,6-trimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinyliden]-1,3-dithiole-4,5-dicarboxylate
Y500-0968 Screening compound: dimethyl 2-[1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,2,6-trimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinyliden]-1,3-dithiole-4,5-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-0968
dimethyl 2-[1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,2,6-trimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinyliden]-1,3-dithiole-4,5-dicarboxylate

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

Y500-0968

Molecular Formula

C28H24N2O6S4 (C28 H24 N2 O6 S4)

Compound Name

dimethyl 2-[1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,2,6-trimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinyliden]-1,3-dithiole-4,5-dicarboxylate

IUPAC name

45-dimethyl 2-{1-[2-(13-benzoxazol-2-ylsulfanyl)acetyl]-226-trimethyl-3-sulfanylidene-1234-tetrahydroquinolin-4-ylidene}-2H-13-dithiole-45-dicarboxylate

SMILES

CC(C)(C1=S)N(C(CSc2nc(cccc3)c3o2)=O)c(ccc(C)c2)c2C1=C1SC(C(OC)=O)=C(C(OC)=O)S1

InChI

InChI=1S/C28H24N2O6S4/c1-14-10-11-17-15(12-14)20(26-39-21(24(32)34-4)22(40-26)25(33)35-5)23(37)28(2,3)30(17)19(31)13-38-27-29-16-8-6-7-9-18(16)36-27/h6-12H,13H2,1-5H3

InChI Key

KJBKWJAKBGQNFS-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

612.77

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.329

Distribution Coefficient, logD

6.329

Water Solubility, LogSw

-5.56

Polar Surface Area

72.918

Acid Dissociation Constant (pKa)

19.74

Base Dissociation Constant (pKb)

-1.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

Y500-0968 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with Y500-0968 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-0968?
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What is the minimum amount of Y500-0968 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-0968
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-0968
  • 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 Y500-0968 available by request