C791-0012 Screening compound: ethyl 4-{[(11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]amino}benzoate

C791-0012 Screening compound: ethyl 4-{[(11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]amino}benzoate
C791-0012 Screening compound: ethyl 4-{[(11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C791-0012
ethyl 4-{[(11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]amino}benzoate

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

C791-0012

Molecular Formula

C23H18N2O4S (C23 H18 N2 O4 S)

Compound Name

ethyl 4-{[(11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]amino}benzoate

IUPAC name

ethyl 4-{10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-6-amido}benzoate

SMILES

CCOC(c(cc1)ccc1NC(c(cc1)cc(N2)c1Sc(cccc1)c1C2=O)=O)=O

InChI

InChI=1S/C23H18N2O4S/c1-2-29-23(28)14-7-10-16(11-8-14)24-21(26)15-9-12-20-18(13-15)25-22(27)17-5-3-4-6-19(17)30-20/h3-13H,2H2,1H3,(H,24,26)(H,25,27)

InChI Key

NBSAFEXQXFTQRO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14795534

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.001

Distribution Coefficient, logD

4.997

Water Solubility, LogSw

-4.54

Polar Surface Area

69.020

Acid Dissociation Constant (pKa)

9.44

Base Dissociation Constant (pKb)

-3.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

C791-0012 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Endocrine
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C791-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C791-0012?
Check Price and Availability of C791-0012, 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 C791-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C791-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C791-0012
  • 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 C791-0012 available by request