C714-0596 Screening compound: N-(5-chloro-2-methoxyphenyl)-2-[2-(furan-2-yl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamide

C714-0596 Screening compound: N-(5-chloro-2-methoxyphenyl)-2-[2-(furan-2-yl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamide
C714-0596 Screening compound: N-(5-chloro-2-methoxyphenyl)-2-[2-(furan-2-yl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C714-0596
N-(5-chloro-2-methoxyphenyl)-2-[2-(furan-2-yl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamide

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

C714-0596

Molecular Formula

C22H19ClN2O4S (C22 H19 ClN2 O4 S)

Compound Name

N-(5-chloro-2-methoxyphenyl)-2-[2-(furan-2-yl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl]acetamide

IUPAC name

N-(5-chloro-2-methoxyphenyl)-2-[2-(furan-2-yl)-4-oxo-2345-tetrahydro-15-benzothiazepin-5-yl]acetamide

SMILES

COc(ccc(Cl)c1)c1NC(CN(c(cccc1)c1SC(C1)c2ccco2)C1=O)=O

InChI

InChI=1S/C22H19ClN2O4S/c1-28-17-9-8-14(23)11-15(17)24-21(26)13-25-16-5-2-3-7-19(16)30-20(12-22(25)27)18-6-4-10-29-18/h2-11,20H,12-13H2,1H3,(H,24,26)/t20-/m1/s1

InChI Key

MLYLPNDMYUCTQK-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD05893582

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.92

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.241

Distribution Coefficient, logD

4.234

Water Solubility, LogSw

-4.52

Polar Surface Area

54.339

Acid Dissociation Constant (pKa)

9.19

Base Dissociation Constant (pKb)

0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

C714-0596 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C714-0596 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C714-0596?
Check Price and Availability of C714-0596, 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 C714-0596 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C714-0596
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C714-0596
  • 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 C714-0596 available by request