C791-0082 Screening compound: N~8~-benzyl-N~8~-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

C791-0082 Screening compound: N~8~-benzyl-N~8~-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
C791-0082 Screening compound: N~8~-benzyl-N~8~-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0082
N~8~-benzyl-N~8~-ethyl-11-oxo-10,11-dihydrodibenzo[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

C791-0082

Molecular Formula

C23H20N2O2S (C23 H20 N2 O2 S)

Compound Name

N~8~-benzyl-N~8~-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-benzyl-N-ethyl-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-6-carboxamide

SMILES

CCN(Cc1ccccc1)C(c(cc1)cc(N2)c1Sc(cccc1)c1C2=O)=O

InChI

InChI=1S/C23H20N2O2S/c1-2-25(15-16-8-4-3-5-9-16)23(27)17-12-13-21-19(14-17)24-22(26)18-10-6-7-11-20(18)28-21/h3-14H,2,15H2,1H3,(H,24,26)

InChI Key

YMKLNKLJMFJLBR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14795574

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.337

Distribution Coefficient, logD

4.336

Water Solubility, LogSw

-4.27

Polar Surface Area

41.111

Acid Dissociation Constant (pKa)

10.79

Base Dissociation Constant (pKb)

-3.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

C791-0082 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C791-0082 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0082?
Check Price and Availability of C791-0082, 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 C791-0082 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0082
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0082
  • 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 C791-0082 available by request