C714-0371 Screening compound: ethyl 2-{2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamido}benzoate

C714-0371 Screening compound: ethyl 2-{2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamido}benzoate
C714-0371 Screening compound: ethyl 2-{2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C714-0371
ethyl 2-{2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamido}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

C714-0371

Molecular Formula

C28H28N2O6S (C28 H28 N2 O6 S)

Compound Name

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

IUPAC name

ethyl 2-{2-[2-(34-dimethoxyphenyl)-4-oxo-2345-tetrahydro-15-benzothiazepin-5-yl]acetamido}benzoate

SMILES

CCOC(c(cccc1)c1NC(CN(c(cccc1)c1SC(C1)c(cc2)cc(OC)c2OC)C1=O)=O)=O

InChI

InChI=1S/C28H28N2O6S/c1-4-36-28(33)19-9-5-6-10-20(19)29-26(31)17-30-21-11-7-8-12-24(21)37-25(16-27(30)32)18-13-14-22(34-2)23(15-18)35-3/h5-15,25H,4,16-17H2,1-3H3,(H,29,31)/t25-/m0/s1

InChI Key

JUJVIYZPNVCEAQ-VWLOTQADSA-N

MDL Number (MFCD)

MFCD05714123

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.61

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.718

Distribution Coefficient, logD

4.692

Water Solubility, LogSw

-4.44

Polar Surface Area

74.144

Acid Dissociation Constant (pKa)

8.60

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

C714-0371 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C714-0371 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C714-0371?
Check Price and Availability of C714-0371, 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 C714-0371 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C714-0371
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C714-0371
  • 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 C714-0371 available by request