C530-0331 Screening compound: 10-ethyl-N~8~-(3-morpholinopropyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-0331 Screening compound: 10-ethyl-N~8~-(3-morpholinopropyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-0331 Screening compound: 10-ethyl-N~8~-(3-morpholinopropyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C530-0331
10-ethyl-N~8~-(3-morpholinopropyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

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

C530-0331

Molecular Formula

C23H27N3O5S (C23 H27 N3 O5 S)

Compound Name

10-ethyl-N~8~-(3-morpholinopropyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-ethyl-N-[3-(morpholin-4-yl)propyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCN(c(cc(cc1)C(NCCCN2CCOCC2)=O)c1S(c1c2cccc1)(=O)=O)C2=O

InChI

InChI=1S/C23H27N3O5S/c1-2-26-19-16-17(22(27)24-10-5-11-25-12-14-31-15-13-25)8-9-21(19)32(29,30)20-7-4-3-6-18(20)23(26)28/h3-4,6-9,16H,2,5,10-15H2,1H3,(H,24,27)

InChI Key

QRJWDDTYLOBPGK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14767673

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.55

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.128

Distribution Coefficient, logD

0.740

Water Solubility, LogSw

-2.49

Polar Surface Area

80.523

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

7.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

C530-0331 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C530-0331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-0331?
Check Price and Availability of C530-0331, 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 C530-0331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-0331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-0331
  • 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 C530-0331 available by request