S947-0594 Screening compound: 4-[(3aR,7aR)-3a-(ethoxymethyl)-5-(2-furylcarbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

S947-0594 Screening compound: 4-[(3aR,7aR)-3a-(ethoxymethyl)-5-(2-furylcarbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
S947-0594 Screening compound: 4-[(3aR,7aR)-3a-(ethoxymethyl)-5-(2-furylcarbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-0594
4-[(3aR,7aR)-3a-(ethoxymethyl)-5-(2-furylcarbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-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

S947-0594

Molecular Formula

C23H24F3N3O3 (C23 H24 F3 N3 O3)

Compound Name

4-[(3aR,7aR)-3a-(ethoxymethyl)-5-(2-furylcarbonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

IUPAC name

4-[(3aR7aR)-3a-(ethoxymethyl)-5-(furan-2-carbonyl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

SMILES

CCOC[C@](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)(C2)[C@H]1CCN2C(c1ccco1)=O

InChI

InChI=1S/C23H24F3N3O3/c1-2-31-15-22-13-28(21(30)20-4-3-9-32-20)8-7-17(22)12-29(14-22)18-6-5-16(11-27)19(10-18)23(24,25)26/h3-6,9-10,17H,2,7-8,12-15H2,1H3/t17-,22-/m1/s1

InChI Key

UJXPKYJTYLRWNX-VGOFRKELSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.228

Distribution Coefficient, logD

3.228

Water Solubility, LogSw

-3.28

Polar Surface Area

53.927

Acid Dissociation Constant (pKa)

26.70

Base Dissociation Constant (pKb)

8.80

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.83

S947-0594 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 S947-0594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-0594?
Check Price and Availability of S947-0594, 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 S947-0594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-0594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-0594
  • 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 S947-0594 available by request