S956-5031 Screening compound: 4-[4-(2,6-difluorobenzoyl)-2-(hydroxymethyl)piperazino]-2-(trifluoromethyl)benzonitrile

S956-5031 Screening compound: 4-[4-(2,6-difluorobenzoyl)-2-(hydroxymethyl)piperazino]-2-(trifluoromethyl)benzonitrile
S956-5031 Screening compound: 4-[4-(2,6-difluorobenzoyl)-2-(hydroxymethyl)piperazino]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S956-5031
4-[4-(2,6-difluorobenzoyl)-2-(hydroxymethyl)piperazino]-2-(trifluoromethyl)benzonitrile

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

S956-5031

Molecular Formula

C20H16F5N3O2 (C20 H16 F5 N3 O2)

Compound Name

4-[4-(2,6-difluorobenzoyl)-2-(hydroxymethyl)piperazino]-2-(trifluoromethyl)benzonitrile

IUPAC name

4-[4-(26-difluorobenzoyl)-2-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

SMILES

N#Cc(cc1)c(C(F)(F)F)cc1N(CC1)C(CO)CN1C(c(c(F)ccc1)c1F)=O

InChI

InChI=1S/C20H16F5N3O2/c21-16-2-1-3-17(22)18(16)19(30)27-6-7-28(14(10-27)11-29)13-5-4-12(9-26)15(8-13)20(23,24)25/h1-5,8,14,29H,6-7,10-11H2/t14-/m1/s1

InChI Key

ZVSKGRNFGHQIFM-CQSZACIVSA-N

MDL Number (MFCD)

MFCD32230306

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.36

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.770

Distribution Coefficient, logD

2.770

Water Solubility, LogSw

-3.03

Polar Surface Area

53.898

Acid Dissociation Constant (pKa)

15.69

Base Dissociation Constant (pKb)

-1.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

S956-5031 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S956-5031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S956-5031?
Check Price and Availability of S956-5031, 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 S956-5031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S956-5031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S956-5031
  • 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 S956-5031 available by request