D289-0431 Screening compound: N~1~-(sec-butyl)-2-({2-[9-ethyl-5,5-dioxo-5lambda~6~-dibenzo[c,e][1,2]thiazin-6(5H)-yl]acetyl}amino)benzamide

D289-0431 Screening compound: N~1~-(sec-butyl)-2-({2-[9-ethyl-5,5-dioxo-5lambda~6~-dibenzo[c,e][1,2]thiazin-6(5H)-yl]acetyl}amino)benzamide
D289-0431 Screening compound: N~1~-(sec-butyl)-2-({2-[9-ethyl-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 D289-0431
N~1~-(sec-butyl)-2-({2-[9-ethyl-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

D289-0431

Molecular Formula

C27H29N3O4S (C27 H29 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCC(C)NC(c(cccc1)c1NC(CN(c(ccc(CC)c1)c1-c1c2cccc1)S2(=O)=O)=O)=O

InChI

InChI=1S/C27H29N3O4S/c1-4-18(3)28-27(32)21-11-6-8-12-23(21)29-26(31)17-30-24-15-14-19(5-2)16-22(24)20-10-7-9-13-25(20)35(30,33)34/h6-16,18H,4-5,17H2,1-3H3,(H,28,32)(H,29,31)/t18-/m0/s1

InChI Key

KUPDYURKRROEAQ-SFHVURJKSA-N

MDL Number (MFCD)

MFCD09219184

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.61

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

4.505

Distribution Coefficient, logD

4.505

Water Solubility, LogSw

-4.25

Polar Surface Area

77.340

Acid Dissociation Constant (pKa)

10.45

Base Dissociation Constant (pKb)

-1.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

D289-0431 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)

GABA Library (7115 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D289-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D289-0431?
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What is the minimum amount of D289-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D289-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D289-0431
  • 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 D289-0431 available by request