S964-0176 Screening compound: (3R,4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-cyclohexyl-4-(methoxymethyl)tetrahydro-1H-pyrrole-3-carboxamide

S964-0176 Screening compound: (3R,4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-cyclohexyl-4-(methoxymethyl)tetrahydro-1H-pyrrole-3-carboxamide
S964-0176 Screening compound: (3R,4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-cyclohexyl-4-(methoxymethyl)tetrahydro-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S964-0176
(3R,4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-cyclohexyl-4-(methoxymethyl)tetrahydro-1H-pyrrole-3-carboxamide

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

S964-0176

Molecular Formula

C21H26F3N3O2 (C21 H26 F3 N3 O2)

Compound Name

(3R,4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-cyclohexyl-4-(methoxymethyl)tetrahydro-1H-pyrrole-3-carboxamide

IUPAC name

(3R4R)-1-[4-cyano-3-(trifluoromethyl)phenyl]-N-cyclohexyl-4-(methoxymethyl)pyrrolidine-3-carboxamide

SMILES

COC[C@@H](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)[C@H]1C(NC1CCCCC1)=O

InChI

InChI=1S/C21H26F3N3O2/c1-29-13-15-11-27(12-18(15)20(28)26-16-5-3-2-4-6-16)17-8-7-14(10-25)19(9-17)21(22,23)24/h7-9,15-16,18H,2-6,11-13H2,1H3,(H,26,28)/t15-,18+/m0/s1

InChI Key

OICQZAPOWCVKBL-MAUKXSAKSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.579

Distribution Coefficient, logD

3.579

Water Solubility, LogSw

-3.82

Polar Surface Area

53.542

Acid Dissociation Constant (pKa)

14.50

Base Dissociation Constant (pKb)

2.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.90

S964-0176 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)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • Epigenetic
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S964-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S964-0176?
Check Price and Availability of S964-0176, 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 S964-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S964-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S964-0176
  • 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 S964-0176 available by request