D289-0462 Screening compound: N~1~-allyl-2-({2-[9-isopropyl-5,5-dioxo-5lambda~6~-dibenzo[c,e][1,2]thiazin-6(5H)-yl]acetyl}amino)benzamide

D289-0462 Screening compound: N~1~-allyl-2-({2-[9-isopropyl-5,5-dioxo-5lambda~6~-dibenzo[c,e][1,2]thiazin-6(5H)-yl]acetyl}amino)benzamide
D289-0462 Screening compound: N~1~-allyl-2-({2-[9-isopropyl-5,5-dioxo-5lambda~6~-dibenzo[c,e][1,2]thiazin-6(5H)-yl]acetyl}amino)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D289-0462
N~1~-allyl-2-({2-[9-isopropyl-5,5-dioxo-5lambda~6~-dibenzo[c,e][1,2]thiazin-6(5H)-yl]acetyl}amino)benzamide

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

D289-0462

Molecular Formula

C27H27N3O4S (C27 H27 N3 O4 S)

Compound Name

N~1~-allyl-2-({2-[9-isopropyl-5,5-dioxo-5lambda~6~-dibenzo[c,e][1,2]thiazin-6(5H)-yl]acetyl}amino)benzamide

IUPAC name

2-{2-[88-dioxo-13-(propan-2-yl)-8lambda6-thia-9-azatricyclo[8.4.0.0^{27}]tetradeca-1(10)2(7)351113-hexaen-9-yl]acetamido}-N-(prop-2-en-1-yl)benzamide

SMILES

CC(C)c(cc1)cc(-c2c3cccc2)c1N(CC(Nc(cccc1)c1C(NCC=C)=O)=O)S3(=O)=O

InChI

InChI=1S/C27H27N3O4S/c1-4-15-28-27(32)21-10-5-7-11-23(21)29-26(31)17-30-24-14-13-19(18(2)3)16-22(24)20-9-6-8-12-25(20)35(30,33)34/h4-14,16,18H,1,15,17H2,2-3H3,(H,28,32)(H,29,31)

InChI Key

KXWYQWIUWPCHHW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26967766

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.581

Distribution Coefficient, logD

4.580

Water Solubility, LogSw

-4.34

Polar Surface Area

77.740

Acid Dissociation Constant (pKa)

10.71

Base Dissociation Constant (pKb)

-2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

D289-0462 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with D289-0462 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D289-0462?
Check Price and Availability of D289-0462, 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 D289-0462 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D289-0462
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D289-0462
  • 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 D289-0462 available by request