S947-5085 Screening compound: 4-[(3aR,7aS)-2-(3,5-dimethoxybenzoyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

S947-5085 Screening compound: 4-[(3aR,7aS)-2-(3,5-dimethoxybenzoyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
S947-5085 Screening compound: 4-[(3aR,7aS)-2-(3,5-dimethoxybenzoyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-5085
4-[(3aR,7aS)-2-(3,5-dimethoxybenzoyl)-3a-(hydroxymethyl)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

S947-5085

Molecular Formula

C25H26F3N3O4 (C25 H26 F3 N3 O4)

Compound Name

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

IUPAC name

4-[(3aR7aS)-2-(35-dimethoxybenzoyl)-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

SMILES

COc1cc(C(N(C2)C[C@@](CO)(C3)[C@H]2CCN3c(cc2)cc(C(F)(F)F)c2C#N)=O)cc(OC)c1

InChI

InChI=1S/C25H26F3N3O4/c1-34-20-7-17(8-21(10-20)35-2)23(33)31-12-18-5-6-30(13-24(18,14-31)15-32)19-4-3-16(11-29)22(9-19)25(26,27)28/h3-4,7-10,18,32H,5-6,12-15H2,1-2H3/t18-,24-/m1/s1

InChI Key

BWXNAQULXXPKSB-HOYKHHGWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.171

Distribution Coefficient, logD

3.171

Water Solubility, LogSw

-3.21

Polar Surface Area

69.493

Acid Dissociation Constant (pKa)

16.68

Base Dissociation Constant (pKb)

2.75

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.00

S947-5085 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 S947-5085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-5085?
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What is the minimum amount of S947-5085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-5085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-5085
  • 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 S947-5085 available by request