J097-0439 Screening compound: 6-allyl-5,5-dioxo-N~9~-[3-(trifluoromethyl)phenyl]-5,6-dihydro-5lambda~6~-dibenzo[c,e][1,2]thiazine-9-carboxamide

J097-0439 Screening compound: 6-allyl-5,5-dioxo-N~9~-[3-(trifluoromethyl)phenyl]-5,6-dihydro-5lambda~6~-dibenzo[c,e][1,2]thiazine-9-carboxamide
J097-0439 Screening compound: 6-allyl-5,5-dioxo-N~9~-[3-(trifluoromethyl)phenyl]-5,6-dihydro-5lambda~6~-dibenzo[c,e][1,2]thiazine-9-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J097-0439
6-allyl-5,5-dioxo-N~9~-[3-(trifluoromethyl)phenyl]-5,6-dihydro-5lambda~6~-dibenzo[c,e][1,2]thiazine-9-carboxamide

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

J097-0439

Molecular Formula

C23H17F3N2O3S (C23 H17 F3 N2 O3 S)

Compound Name

6-allyl-5,5-dioxo-N~9~-[3-(trifluoromethyl)phenyl]-5,6-dihydro-5lambda~6~-dibenzo[c,e][1,2]thiazine-9-carboxamide

IUPAC name

88-dioxo-9-(prop-2-en-1-yl)-N-[3-(trifluoromethyl)phenyl]-8lambda6-thia-9-azatricyclo[8.4.0.0^{27}]tetradeca-1(14)2(7)351012-hexaene-13-carboxamide

SMILES

C=CCN(c(ccc(C(Nc1cc(C(F)(F)F)ccc1)=O)c1)c1-c1c2cccc1)S2(=O)=O

InChI

InChI=1S/C23H17F3N2O3S/c1-2-12-28-20-11-10-15(13-19(20)18-8-3-4-9-21(18)32(28,30)31)22(29)27-17-7-5-6-16(14-17)23(24,25)26/h2-11,13-14H,1,12H2,(H,27,29)

InChI Key

RJEMCYFTNRDWAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27225069

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.294

Distribution Coefficient, logD

5.286

Water Solubility, LogSw

-5.78

Polar Surface Area

54.103

Acid Dissociation Constant (pKa)

9.10

Base Dissociation Constant (pKb)

-3.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

J097-0439 in Drug Discovery

Included in Screening Libraries

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

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with J097-0439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J097-0439?
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What is the minimum amount of J097-0439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J097-0439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J097-0439
  • 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 J097-0439 available by request