D037-0411 Screening compound: 7-(4-bromophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 2-phenoxyacetate

D037-0411 Screening compound: 7-(4-bromophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 2-phenoxyacetate
D037-0411 Screening compound: 7-(4-bromophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 2-phenoxyacetate alternative view

Chemical Structure Depiction of ChemDiv screening compound D037-0411
7-(4-bromophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 2-phenoxyacetate

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

D037-0411

Molecular Formula

C21H13BrO5S (C21 H13 BrO5 S)

Compound Name

7-(4-bromophenyl)-2-oxo-2H-1,3-benzoxathiol-5-yl 2-phenoxyacetate

IUPAC name

7-(4-bromophenyl)-2-oxo-2H-13-benzoxathiol-5-yl 2-phenoxyacetate

SMILES

O=C(COc1ccccc1)Oc(cc1S2)cc(-c(cc3)ccc3Br)c1OC2=O

InChI

InChI=1S/C21H13BrO5S/c22-14-8-6-13(7-9-14)17-10-16(11-18-20(17)27-21(24)28-18)26-19(23)12-25-15-4-2-1-3-5-15/h1-11H,12H2

InChI Key

AAGRTEPPFLCNIY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06645655

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.3

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

5.436

Distribution Coefficient, logD

5.436

Water Solubility, LogSw

-5.87

Polar Surface Area

49.005

Acid Dissociation Constant (pKa)

23.27

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

D037-0411 in Drug Discovery

Included in Screening Libraries

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

Protein Arginine Methyltransferases Library (27925 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 D037-0411 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D037-0411?
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What is the minimum amount of D037-0411 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D037-0411
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D037-0411
  • 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 D037-0411 available by request