S948-0593 Screening compound: 4-[(3aR,7aS)-7a-(ethoxymethyl)-2-(4-pyridylcarbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

S948-0593 Screening compound: 4-[(3aR,7aS)-7a-(ethoxymethyl)-2-(4-pyridylcarbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
S948-0593 Screening compound: 4-[(3aR,7aS)-7a-(ethoxymethyl)-2-(4-pyridylcarbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S948-0593
4-[(3aR,7aS)-7a-(ethoxymethyl)-2-(4-pyridylcarbonyl)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

S948-0593

Molecular Formula

C24H25F3N4O2 (C24 H25 F3 N4 O2)

Compound Name

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

IUPAC name

4-[(3aR7aS)-7a-(ethoxymethyl)-2-(pyridine-4-carbonyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

SMILES

CCOC[C@](CN(C1)C(c2ccncc2)=O)(CC2)[C@H]1CN2c(cc1)cc(C(F)(F)F)c1C#N

InChI

InChI=1S/C24H25F3N4O2/c1-2-33-16-23-7-10-30(20-4-3-18(12-28)21(11-20)24(25,26)27)13-19(23)14-31(15-23)22(32)17-5-8-29-9-6-17/h3-6,8-9,11,19H,2,7,10,13-16H2,1H3/t19-,23+/m0/s1

InChI Key

CHCXOBFNGKYHDM-WMZHIEFXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.498

Distribution Coefficient, logD

2.496

Water Solubility, LogSw

-2.72

Polar Surface Area

54.777

Acid Dissociation Constant (pKa)

26.63

Base Dissociation Constant (pKb)

5.14

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.83

S948-0593 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 S948-0593 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S948-0593?
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What is the minimum amount of S948-0593 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S948-0593
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S948-0593
  • 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 S948-0593 available by request