C791-0229 Screening compound: 1-(2-ethyl-6-methylphenyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)urea

C791-0229 Screening compound: 1-(2-ethyl-6-methylphenyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)urea
C791-0229 Screening compound: 1-(2-ethyl-6-methylphenyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0229
1-(2-ethyl-6-methylphenyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)urea

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

C791-0229

Molecular Formula

C19H21N3O2S (C19 H21 N3 O2 S)

Compound Name

1-(2-ethyl-6-methylphenyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)urea

IUPAC name

1-(2-ethyl-6-methylphenyl)-3-(4-methyl-3-oxo-34-dihydro-2H-14-benzothiazin-6-yl)urea

SMILES

CCc(cccc1C)c1NC(Nc(cc1)cc(N2C)c1SCC2=O)=O

InChI

InChI=1S/C19H21N3O2S/c1-4-13-7-5-6-12(2)18(13)21-19(24)20-14-8-9-16-15(10-14)22(3)17(23)11-25-16/h5-10H,4,11H2,1-3H3,(H2,20,21,24)

InChI Key

RUIZSXUNPRJDML-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14795645

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.803

Distribution Coefficient, logD

3.803

Water Solubility, LogSw

-3.82

Polar Surface Area

46.563

Acid Dissociation Constant (pKa)

10.72

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

C791-0229 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Targeted Diversity Library (40567 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C791-0229 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0229?
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What is the minimum amount of C791-0229 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0229
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0229
  • 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 C791-0229 available by request