C714-0242 Screening compound: 5-[(2-fluorophenyl)methyl]-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

C714-0242 Screening compound: 5-[(2-fluorophenyl)methyl]-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
C714-0242 Screening compound: 5-[(2-fluorophenyl)methyl]-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C714-0242
5-[(2-fluorophenyl)methyl]-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

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

C714-0242

Molecular Formula

C22H18FNOS (C22 H18 FNOS)

Compound Name

5-[(2-fluorophenyl)methyl]-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one

IUPAC name

5-[(2-fluorophenyl)methyl]-2-phenyl-2345-tetrahydro-15-benzothiazepin-4-one

SMILES

O=C(C1)N(Cc(cccc2)c2F)c(cccc2)c2SC1c1ccccc1

InChI

InChI=1S/C22H18FNOS/c23-18-11-5-4-10-17(18)15-24-19-12-6-7-13-20(19)26-21(14-22(24)25)16-8-2-1-3-9-16/h1-13,21H,14-15H2/t21-/m0/s1

InChI Key

GNRRNUBGVCTWSA-NRFANRHFSA-N

MDL Number (MFCD)

MFCD04472301

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.46

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.557

Distribution Coefficient, logD

5.557

Water Solubility, LogSw

-5.74

Polar Surface Area

15.678

Acid Dissociation Constant (pKa)

22.20

Base Dissociation Constant (pKb)

-7.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

13.60

C714-0242 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-Aging Library (44940 compounds)

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

CNS targets activity set (6557 compounds)

Cardiovascular Library (22201 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
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Cardiovascular
Targets:
  • Kinases
Mechanism of action:
  • Epigenetic
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C714-0242 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C714-0242?
Check Price and Availability of C714-0242, 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 C714-0242 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C714-0242
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C714-0242
  • 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 C714-0242 available by request