C380-0756 Screening compound: N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(4-ethoxybenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

C380-0756 Screening compound: N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(4-ethoxybenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
C380-0756 Screening compound: N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(4-ethoxybenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C380-0756
N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(4-ethoxybenzyl)-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

C380-0756

Molecular Formula

C31H26N2O5S (C31 H26 N2 O5 S)

Compound Name

N~8~-(1,3-benzodioxol-5-ylmethyl)-10-(4-ethoxybenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-9-[(4-ethoxyphenyl)methyl]-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCOc1ccc(CN(c(cc(cc2)C(NCc(cc3)cc4c3OCO4)=O)c2Sc2c3cccc2)C3=O)cc1

InChI

InChI=1S/C31H26N2O5S/c1-2-36-23-11-7-20(8-12-23)18-33-25-16-22(10-14-29(25)39-28-6-4-3-5-24(28)31(33)35)30(34)32-17-21-9-13-26-27(15-21)38-19-37-26/h3-16H,2,17-19H2,1H3,(H,32,34)

InChI Key

RVJKKPUJZRHGKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14754799

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

538.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.126

Distribution Coefficient, logD

6.126

Water Solubility, LogSw

-5.44

Polar Surface Area

64.053

Acid Dissociation Constant (pKa)

13.99

Base Dissociation Constant (pKb)

-3.26

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.10

C380-0756 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • 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

References: we are preparing a list of scientific research reports with C380-0756 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C380-0756?
Check Price and Availability of C380-0756, 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 C380-0756 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C380-0756
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C380-0756
  • 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 C380-0756 available by request