S947-0397 Screening compound: 4-{(3aS,7aS)-5-(3-furylcarbonyl)-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile

S947-0397 Screening compound: 4-{(3aS,7aS)-5-(3-furylcarbonyl)-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
S947-0397 Screening compound: 4-{(3aS,7aS)-5-(3-furylcarbonyl)-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-0397
4-{(3aS,7aS)-5-(3-furylcarbonyl)-3a-[(2-methoxyethoxy)methyl]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

S947-0397

Molecular Formula

C24H26F3N3O4 (C24 H26 F3 N3 O4)

Compound Name

4-{(3aS,7aS)-5-(3-furylcarbonyl)-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile

IUPAC name

4-[(3aS7aS)-5-(furan-3-carbonyl)-3a-[(2-methoxyethoxy)methyl]-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

SMILES

COCCOC[C@](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)(C2)[C@H]1CCN2C(c1cocc1)=O

InChI

InChI=1S/C24H26F3N3O4/c1-32-8-9-34-16-23-14-29(22(31)18-5-7-33-13-18)6-4-19(23)12-30(15-23)20-3-2-17(11-28)21(10-20)24(25,26)27/h2-3,5,7,10,13,19H,4,6,8-9,12,14-16H2,1H3/t19-,23-/m1/s1

InChI Key

LNEJONLYQBQOEP-AUSIDOKSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.301

Distribution Coefficient, logD

2.301

Water Solubility, LogSw

-2.90

Polar Surface Area

61.789

Acid Dissociation Constant (pKa)

26.70

Base Dissociation Constant (pKb)

8.80

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

S947-0397 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 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 S947-0397 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-0397?
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What is the minimum amount of S947-0397 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-0397
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-0397
  • 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 S947-0397 available by request