C791-0727 Screening compound: 1-(3-acetylphenyl)-3-{4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl}urea

C791-0727 Screening compound: 1-(3-acetylphenyl)-3-{4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl}urea
C791-0727 Screening compound: 1-(3-acetylphenyl)-3-{4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0727
1-(3-acetylphenyl)-3-{4-[(4-methylphenyl)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

C791-0727

Molecular Formula

C25H23N3O3S (C25 H23 N3 O3 S)

Compound Name

1-(3-acetylphenyl)-3-{4-[(4-methylphenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl}urea

IUPAC name

1-(3-acetylphenyl)-3-{4-[(4-methylphenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-6-yl}urea

SMILES

CC(c1cccc(NC(Nc(cc2)cc(N3Cc4ccc(C)cc4)c2SCC3=O)=O)c1)=O

InChI

InChI=1S/C25H23N3O3S/c1-16-6-8-18(9-7-16)14-28-22-13-21(10-11-23(22)32-15-24(28)30)27-25(31)26-20-5-3-4-19(12-20)17(2)29/h3-13H,14-15H2,1-2H3,(H2,26,27,31)

InChI Key

XNLDBEBMJIPOKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14795873

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.178

Distribution Coefficient, logD

5.178

Water Solubility, LogSw

-4.94

Polar Surface Area

61.749

Acid Dissociation Constant (pKa)

11.71

Base Dissociation Constant (pKb)

-0.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

C791-0727 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C791-0727 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0727?
Check Price and Availability of C791-0727, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C791-0727 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0727
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0727
  • 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 C791-0727 available by request