S947-0201 Screening compound: 4-{(3aS,7aS)-3a-(methoxymethyl)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile

S947-0201 Screening compound: 4-{(3aS,7aS)-3a-(methoxymethyl)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
S947-0201 Screening compound: 4-{(3aS,7aS)-3a-(methoxymethyl)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-0201
4-{(3aS,7aS)-3a-(methoxymethyl)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]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

S947-0201

Molecular Formula

C21H24F3N5O3S (C21 H24 F3 N5 O3 S)

Compound Name

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

IUPAC name

4-[(3aS7aS)-3a-(methoxymethyl)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

SMILES

Cn1cnc(S(N2C[C@](COC)(CN(C3)c(cc4)cc(C(F)(F)F)c4C#N)[C@H]3CC2)(=O)=O)c1

InChI

InChI=1S/C21H24F3N5O3S/c1-27-10-19(26-14-27)33(30,31)29-6-5-16-9-28(11-20(16,12-29)13-32-2)17-4-3-15(8-25)18(7-17)21(22,23)24/h3-4,7,10,14,16H,5-6,9,11-13H2,1-2H3/t16-,20+/m1/s1

InChI Key

VFSHKXZUIAUBTK-UZLBHIALSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.825

Distribution Coefficient, logD

1.825

Water Solubility, LogSw

-2.71

Polar Surface Area

73.188

Acid Dissociation Constant (pKa)

26.70

Base Dissociation Constant (pKb)

8.50

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.38

S947-0201 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S947-0201 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-0201?
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What is the minimum amount of S947-0201 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-0201
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-0201
  • 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 S947-0201 available by request