D097-0017 Screening compound: N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-2-phenoxyacetamide

D097-0017 Screening compound: N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-2-phenoxyacetamide
D097-0017 Screening compound: N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-2-phenoxyacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D097-0017
N~1~-(2-allyl-3-benzoyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazin-4-yl)-2-phenoxyacetamide

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

D097-0017

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)-2-phenoxyacetamide

IUPAC name

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

SMILES

C=CCN(C(C(c1ccccc1)=O)=C(c1c2cccc1)NC(COc1ccccc1)=O)S2(=O)=O

InChI

InChI=1S/C26H22N2O5S/c1-2-17-28-25(26(30)19-11-5-3-6-12-19)24(21-15-9-10-16-22(21)34(28,31)32)27-23(29)18-33-20-13-7-4-8-14-20/h2-16H,1,17-18H2,(H,27,29)

InChI Key

CVESCNWXYUHGQP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811793

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

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.222

Distribution Coefficient, logD

0.973

Water Solubility, LogSw

-4.42

Polar Surface Area

75.965

Acid Dissociation Constant (pKa)

4.15

Base Dissociation Constant (pKb)

-1.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

D097-0017 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 D097-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D097-0017?
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What is the minimum amount of D097-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D097-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D097-0017
  • 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 D097-0017 available by request