C530-1980 Screening compound: 10-benzyl-N~8~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C530-1980 Screening compound: 10-benzyl-N~8~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C530-1980 Screening compound: 10-benzyl-N~8~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-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 C530-1980
10-benzyl-N~8~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-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

C530-1980

Molecular Formula

C31H26N2O6S (C31 H26 N2 O6 S)

Compound Name

10-benzyl-N~8~-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-benzyl-N-[1-(23-dihydro-14-benzodioxin-6-yl)ethyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CC(c(cc1)cc2c1OCCO2)NC(c(cc1)cc(N(Cc2ccccc2)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C31H26N2O6S/c1-20(22-11-13-26-27(18-22)39-16-15-38-26)32-30(34)23-12-14-29-25(17-23)33(19-21-7-3-2-4-8-21)31(35)24-9-5-6-10-28(24)40(29,36)37/h2-14,17-18,20H,15-16,19H2,1H3,(H,32,34)/t20-/m0/s1

InChI Key

FROUNXUDDBBSRT-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14768085

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.62

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.762

Distribution Coefficient, logD

3.762

Water Solubility, LogSw

-4.03

Polar Surface Area

83.780

Acid Dissociation Constant (pKa)

13.35

Base Dissociation Constant (pKb)

-2.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.10

C530-1980 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C530-1980 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C530-1980?
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What is the minimum amount of C530-1980 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C530-1980
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C530-1980
  • 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 C530-1980 available by request