S947-0208 Screening compound: 4-[(3aS,7aS)-5-(3-cyclopentenylcarbonyl)-3a-(methoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

S947-0208 Screening compound: 4-[(3aS,7aS)-5-(3-cyclopentenylcarbonyl)-3a-(methoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
S947-0208 Screening compound: 4-[(3aS,7aS)-5-(3-cyclopentenylcarbonyl)-3a-(methoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-0208
4-[(3aS,7aS)-5-(3-cyclopentenylcarbonyl)-3a-(methoxymethyl)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

S947-0208

Molecular Formula

C23H26F3N3O2 (C23 H26 F3 N3 O2)

Compound Name

4-[(3aS,7aS)-5-(3-cyclopentenylcarbonyl)-3a-(methoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

IUPAC name

4-[(3aS7aS)-5-(cyclopent-3-ene-1-carbonyl)-3a-(methoxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

SMILES

COC[C@](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)(C2)[C@H]1CCN2C(C1CC=CC1)=O

InChI

InChI=1S/C23H26F3N3O2/c1-31-15-22-13-28(21(30)16-4-2-3-5-16)9-8-18(22)12-29(14-22)19-7-6-17(11-27)20(10-19)23(24,25)26/h2-3,6-7,10,16,18H,4-5,8-9,12-15H2,1H3/t18-,22-/m1/s1

InChI Key

CGZSNPSFDCCRIK-XMSQKQJNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.358

Distribution Coefficient, logD

3.358

Water Solubility, LogSw

-3.43

Polar Surface Area

46.272

Acid Dissociation Constant (pKa)

22.76

Base Dissociation Constant (pKb)

2.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.52

S947-0208 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 S947-0208 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-0208?
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What is the minimum amount of S947-0208 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-0208
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-0208
  • 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 S947-0208 available by request