S948-5244 Screening compound: 4-{(3aS,7aS)-7a-(methoxymethyl)-5-[(1-phenylcyclopropyl)carbonyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile

S948-5244 Screening compound: 4-{(3aS,7aS)-7a-(methoxymethyl)-5-[(1-phenylcyclopropyl)carbonyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
S948-5244 Screening compound: 4-{(3aS,7aS)-7a-(methoxymethyl)-5-[(1-phenylcyclopropyl)carbonyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S948-5244
4-{(3aS,7aS)-7a-(methoxymethyl)-5-[(1-phenylcyclopropyl)carbonyl]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

S948-5244

Molecular Formula

C27H28F3N3O2 (C27 H28 F3 N3 O2)

Compound Name

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

IUPAC name

4-[(3aS7aS)-7a-(methoxymethyl)-5-(1-phenylcyclopropanecarbonyl)-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)(CC2)[C@H]1CN2C(C1(CC1)c1ccccc1)=O

InChI

InChI=1S/C27H28F3N3O2/c1-35-18-25-11-12-32(24(34)26(9-10-26)20-5-3-2-4-6-20)15-21(25)16-33(17-25)22-8-7-19(14-31)23(13-22)27(28,29)30/h2-8,13,21H,9-12,15-18H2,1H3/t21-,25-/m1/s1

InChI Key

MWPFCJIWWLWCBK-PXDATVDWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.879

Distribution Coefficient, logD

3.879

Water Solubility, LogSw

-3.99

Polar Surface Area

45.966

Acid Dissociation Constant (pKa)

21.04

Base Dissociation Constant (pKb)

2.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

48.15

S948-5244 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S948-5244 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S948-5244?
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What is the minimum amount of S948-5244 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S948-5244
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S948-5244
  • 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 S948-5244 available by request