S947-0408 Screening compound: 4-{(3aS,7aS)-5-(cyclopropylcarbonyl)-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile

S947-0408 Screening compound: 4-{(3aS,7aS)-5-(cyclopropylcarbonyl)-3a-[(2-methoxyethoxy)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
S947-0408 Screening compound: 4-{(3aS,7aS)-5-(cyclopropylcarbonyl)-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 S947-0408
4-{(3aS,7aS)-5-(cyclopropylcarbonyl)-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

S947-0408

Molecular Formula

C23H28F3N3O3 (C23 H28 F3 N3 O3)

Compound Name

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

IUPAC name

4-[(3aS7aS)-5-cyclopropanecarbonyl-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(C1CC1)=O

InChI

InChI=1S/C23H28F3N3O3/c1-31-8-9-32-15-22-13-28(21(30)16-2-3-16)7-6-18(22)12-29(14-22)19-5-4-17(11-27)20(10-19)23(24,25)26/h4-5,10,16,18H,2-3,6-9,12-15H2,1H3/t18-,22-/m1/s1

InChI Key

ZDTMGFPHNQFQGS-XMSQKQJNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.420

Distribution Coefficient, logD

2.420

Water Solubility, LogSw

-2.89

Polar Surface Area

54.509

Acid Dissociation Constant (pKa)

22.91

Base Dissociation Constant (pKb)

8.86

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.22

S947-0408 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 S947-0408 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-0408?
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What is the minimum amount of S947-0408 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-0408
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-0408
  • 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 S947-0408 available by request