5149-0197 Screening compound: N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-methoxybenzamide

5149-0197 Screening compound: N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-methoxybenzamide
5149-0197 Screening compound: N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5149-0197
N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-methoxybenzamide

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

5149-0197

Molecular Formula

C26H22N2O5S (C26 H22 N2 O5 S)

Compound Name

N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-4-methoxybenzamide

IUPAC name

N-[3-benzoyl-11-dioxo-2-(prop-2-en-1-yl)-2H-1lambda62-benzothiazin-4-yl]-4-methoxybenzamide

SMILES

COc(cc1)ccc1C(NC(c1c2cccc1)=C(C(c1ccccc1)=O)N(CC=C)S2(=O)=O)=O

InChI

InChI=1S/C26H22N2O5S/c1-3-17-28-24(25(29)18-9-5-4-6-10-18)23(21-11-7-8-12-22(21)34(28,31)32)27-26(30)19-13-15-20(33-2)16-14-19/h3-16H,1,17H2,2H3,(H,27,30)

InChI Key

IPHNQDSZAHCVEP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14710380

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.225

Distribution Coefficient, logD

-0.175

Water Solubility, LogSw

-4.31

Polar Surface Area

76.223

Acid Dissociation Constant (pKa)

3.00

Base Dissociation Constant (pKb)

-4.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

5149-0197 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Agro:
  • Agro
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 5149-0197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5149-0197?
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What is the minimum amount of 5149-0197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5149-0197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5149-0197
  • 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 5149-0197 available by request