2798-0890 Screening compound: 3,4-dimethyl 2-(2,3-dihydro-1,4-benzodioxine-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

2798-0890 Screening compound: 3,4-dimethyl 2-(2,3-dihydro-1,4-benzodioxine-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
2798-0890 Screening compound: 3,4-dimethyl 2-(2,3-dihydro-1,4-benzodioxine-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2798-0890
3,4-dimethyl 2-(2,3-dihydro-1,4-benzodioxine-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-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

2798-0890

Molecular Formula

C20H19NO7S (C20 H19 NO7 S)

Compound Name

3,4-dimethyl 2-(2,3-dihydro-1,4-benzodioxine-2-amido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate

IUPAC name

34-dimethyl 2-(23-dihydro-14-benzodioxine-2-amido)-4H5H6H-cyclopenta[b]thiophene-34-dicarboxylate

SMILES

COC(C(CC1)c2c1sc(NC(C1Oc(cccc3)c3OC1)=O)c2C(OC)=O)=O

InChI

InChI=1S/C20H19NO7S/c1-25-19(23)10-7-8-14-15(10)16(20(24)26-2)18(29-14)21-17(22)13-9-27-11-5-3-4-6-12(11)28-13/h3-6,10,13H,7-9H2,1-2H3,(H,21,22)

InChI Key

BZQPMHRJWHCVHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01918286

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.940

Distribution Coefficient, logD

0.464

Water Solubility, LogSw

-3.48

Polar Surface Area

81.195

Acid Dissociation Constant (pKa)

4.93

Base Dissociation Constant (pKb)

-6.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

2798-0890 in Drug Discovery

Included in Screening Libraries

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

Protein Arginine Methyltransferases Library (27925 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 2798-0890 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2798-0890?
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What is the minimum amount of 2798-0890 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2798-0890
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2798-0890
  • 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 2798-0890 available by request