S948-5017 Screening compound: 4-[(3aS,7aS)-5-(4-fluorobenzoyl)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

S948-5017 Screening compound: 4-[(3aS,7aS)-5-(4-fluorobenzoyl)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
S948-5017 Screening compound: 4-[(3aS,7aS)-5-(4-fluorobenzoyl)-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S948-5017
4-[(3aS,7aS)-5-(4-fluorobenzoyl)-7a-(hydroxymethyl)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

S948-5017

Molecular Formula

C23H21F4N3O2 (C23 H21 F4 N3 O2)

Compound Name

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

IUPAC name

4-[(3aS7aS)-5-(4-fluorobenzoyl)-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

SMILES

N#Cc(cc1)c(C(F)(F)F)cc1N(C1)C[C@@](CO)(CC2)[C@H]1CN2C(c(cc1)ccc1F)=O

InChI

InChI=1S/C23H21F4N3O2/c24-18-4-1-15(2-5-18)21(32)29-8-7-22(14-31)13-30(12-17(22)11-29)19-6-3-16(10-28)20(9-19)23(25,26)27/h1-6,9,17,31H,7-8,11-14H2/t17-,22+/m0/s1

InChI Key

AQXZHDPDVAOGSY-HTAPYJJXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.875

Distribution Coefficient, logD

2.875

Water Solubility, LogSw

-3.18

Polar Surface Area

54.405

Acid Dissociation Constant (pKa)

16.57

Base Dissociation Constant (pKb)

9.25

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

39.13

S948-5017 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 S948-5017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S948-5017?
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What is the minimum amount of S948-5017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S948-5017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S948-5017
  • 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 S948-5017 available by request