5149-0173 Screening compound: 3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-phenylacetate

5149-0173 Screening compound: 3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-phenylacetate
5149-0173 Screening compound: 3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-phenylacetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5149-0173
3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-phenylacetate

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

5149-0173

Molecular Formula

C25H18N2O5S (C25 H18 N2 O5 S)

Compound Name

3-benzoyl-2-(cyanomethyl)-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl 2-phenylacetate

IUPAC name

3-benzoyl-2-(cyanomethyl)-11-dioxo-2H-1lambda62-benzothiazin-4-yl 2-phenylacetate

SMILES

N#CCN(C(C(c1ccccc1)=O)=C(c1c2cccc1)OC(Cc1ccccc1)=O)S2(=O)=O

InChI

InChI=1S/C25H18N2O5S/c26-15-16-27-23(24(29)19-11-5-2-6-12-19)25(20-13-7-8-14-21(20)33(27,30)31)32-22(28)17-18-9-3-1-4-10-18/h1-14H,16-17H2

InChI Key

QFEPDBGWDNBGQW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05028693

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.706

Distribution Coefficient, logD

3.706

Water Solubility, LogSw

-4.20

Polar Surface Area

82.981

Acid Dissociation Constant (pKa)

16.56

Base Dissociation Constant (pKb)

-6.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

5149-0173 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 5149-0173 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5149-0173?
Check Price and Availability of 5149-0173, 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 5149-0173 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5149-0173
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5149-0173
  • 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 5149-0173 available by request