S948-0549 Screening compound: 4-{(3aR,7aS)-7a-(ethoxymethyl)-2-[(6-methyl-3-pyridyl)carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile

S948-0549 Screening compound: 4-{(3aR,7aS)-7a-(ethoxymethyl)-2-[(6-methyl-3-pyridyl)carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
S948-0549 Screening compound: 4-{(3aR,7aS)-7a-(ethoxymethyl)-2-[(6-methyl-3-pyridyl)carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S948-0549
4-{(3aR,7aS)-7a-(ethoxymethyl)-2-[(6-methyl-3-pyridyl)carbonyl]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

S948-0549

Molecular Formula

C25H27F3N4O2 (C25 H27 F3 N4 O2)

Compound Name

4-{(3aR,7aS)-7a-(ethoxymethyl)-2-[(6-methyl-3-pyridyl)carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile

IUPAC name

4-[(3aR7aS)-7a-(ethoxymethyl)-2-(6-methylpyridine-3-carbonyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

SMILES

CCOC[C@](CN(C1)C(c2cnc(C)cc2)=O)(CC2)[C@H]1CN2c(cc1)cc(C(F)(F)F)c1C#N

InChI

InChI=1S/C25H27F3N4O2/c1-3-34-16-24-8-9-31(21-7-6-18(11-29)22(10-21)25(26,27)28)13-20(24)14-32(15-24)23(33)19-5-4-17(2)30-12-19/h4-7,10,12,20H,3,8-9,13-16H2,1-2H3/t20-,24+/m0/s1

InChI Key

UBUFGAUJZODHMO-GBXCKJPGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.51

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

3.091

Distribution Coefficient, logD

3.091

Water Solubility, LogSw

-2.98

Polar Surface Area

54.293

Acid Dissociation Constant (pKa)

26.54

Base Dissociation Constant (pKb)

4.18

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

48.00

S948-0549 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 S948-0549 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S948-0549?
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What is the minimum amount of S948-0549 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S948-0549
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S948-0549
  • 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 S948-0549 available by request