S947-5086 Screening compound: 4-[(3aR,7aS)-3a-(hydroxymethyl)-2-(1,3-thiazol-4-ylcarbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

S947-5086 Screening compound: 4-[(3aR,7aS)-3a-(hydroxymethyl)-2-(1,3-thiazol-4-ylcarbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
S947-5086 Screening compound: 4-[(3aR,7aS)-3a-(hydroxymethyl)-2-(1,3-thiazol-4-ylcarbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-5086
4-[(3aR,7aS)-3a-(hydroxymethyl)-2-(1,3-thiazol-4-ylcarbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-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

S947-5086

Molecular Formula

C20H19F3N4O2S (C20 H19 F3 N4 O2 S)

Compound Name

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

IUPAC name

4-[(3aR7aS)-3a-(hydroxymethyl)-2-(13-thiazole-4-carbonyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

SMILES

N#Cc(cc1)c(C(F)(F)F)cc1N1C[C@](CO)(CN(C2)C(c3cscn3)=O)[C@H]2CC1

InChI

InChI=1S/C20H19F3N4O2S/c21-20(22,23)16-5-15(2-1-13(16)6-24)26-4-3-14-7-27(10-19(14,9-26)11-28)18(29)17-8-30-12-25-17/h1-2,5,8,12,14,28H,3-4,7,9-11H2/t14-,19-/m1/s1

InChI Key

LHMWPPZLAOTXDW-AUUYWEPGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.325

Distribution Coefficient, logD

2.325

Water Solubility, LogSw

-2.82

Polar Surface Area

64.033

Acid Dissociation Constant (pKa)

16.68

Base Dissociation Constant (pKb)

2.75

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.00

S947-5086 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 S947-5086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-5086?
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What is the minimum amount of S947-5086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-5086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-5086
  • 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 S947-5086 available by request