S947-0323 Screening compound: 4-{(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(4-methyl-1,3-thiazol-5-yl)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile

S947-0323 Screening compound: 4-{(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(4-methyl-1,3-thiazol-5-yl)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
S947-0323 Screening compound: 4-{(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(4-methyl-1,3-thiazol-5-yl)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-0323
4-{(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(4-methyl-1,3-thiazol-5-yl)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

S947-0323

Molecular Formula

C25H29F3N4OS (C25 H29 F3 N4 OS)

Compound Name

4-{(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(4-methyl-1,3-thiazol-5-yl)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile

IUPAC name

4-[(3aS7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(4-methyl-13-thiazol-5-yl)methyl]-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

SMILES

Cc1c(CN2C[C@](COCC3CC3)(CN(C3)c(cc4)cc(C(F)(F)F)c4C#N)[C@H]3CC2)scn1

InChI

InChI=1S/C25H29F3N4OS/c1-17-23(34-16-30-17)11-31-7-6-20-10-32(14-24(20,13-31)15-33-12-18-2-3-18)21-5-4-19(9-29)22(8-21)25(26,27)28/h4-5,8,16,18,20H,2-3,6-7,10-15H2,1H3/t20-,24-/m1/s1

InChI Key

LGFHHLNEUXGUTF-HYBUGGRVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.59

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.297

Distribution Coefficient, logD

3.554

Water Solubility, LogSw

-4.33

Polar Surface Area

43.265

Acid Dissociation Constant (pKa)

25.62

Base Dissociation Constant (pKb)

8.06

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

S947-0323 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Androgen Receptor Antagonists Library (4240 compounds)

CNS Targets (44014 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
  • Nervous system
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 S947-0323 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-0323?
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What is the minimum amount of S947-0323 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-0323
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-0323
  • 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 S947-0323 available by request