C714-0622 Screening compound: ethyl 2-{2-[2-(furan-2-yl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamido}acetate

C714-0622 Screening compound: ethyl 2-{2-[2-(furan-2-yl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamido}acetate
C714-0622 Screening compound: ethyl 2-{2-[2-(furan-2-yl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamido}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C714-0622
ethyl 2-{2-[2-(furan-2-yl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamido}acetate

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

C714-0622

Molecular Formula

C19H20N2O5S (C19 H20 N2 O5 S)

Compound Name

ethyl 2-{2-[2-(furan-2-yl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamido}acetate

IUPAC name

ethyl 2-{2-[2-(furan-2-yl)-4-oxo-2345-tetrahydro-15-benzothiazepin-5-yl]acetamido}acetate

SMILES

CCOC(CNC(CN(c(cccc1)c1SC(C1)c2ccco2)C1=O)=O)=O

InChI

InChI=1S/C19H20N2O5S/c1-2-25-19(24)11-20-17(22)12-21-13-6-3-4-8-15(13)27-16(10-18(21)23)14-7-5-9-26-14/h3-9,16H,2,10-12H2,1H3,(H,20,22)

InChI Key

LFHQRJHQDZHPHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05893608

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.44

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.387

Distribution Coefficient, logD

2.387

Water Solubility, LogSw

-2.68

Polar Surface Area

69.158

Acid Dissociation Constant (pKa)

13.79

Base Dissociation Constant (pKb)

-1.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

C714-0622 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Cardiovascular Library (22201 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 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
  • Pool
  • Mimetics
Therapeutical areas:
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C714-0622 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C714-0622?
Check Price and Availability of C714-0622, 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 C714-0622 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C714-0622
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C714-0622
  • 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 C714-0622 available by request