S948-0071 Screening compound: 4-{(3aR,7aS)-7a-(hydroxymethyl)-2-[(2-methyl-3-furyl)carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile

S948-0071 Screening compound: 4-{(3aR,7aS)-7a-(hydroxymethyl)-2-[(2-methyl-3-furyl)carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
S948-0071 Screening compound: 4-{(3aR,7aS)-7a-(hydroxymethyl)-2-[(2-methyl-3-furyl)carbonyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S948-0071
4-{(3aR,7aS)-7a-(hydroxymethyl)-2-[(2-methyl-3-furyl)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

S948-0071

Molecular Formula

C22H22F3N3O3 (C22 H22 F3 N3 O3)

Compound Name

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

IUPAC name

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

SMILES

Cc(occ1)c1C(N(C1)C[C@@](CO)(CC2)[C@H]1CN2c(cc1)cc(C(F)(F)F)c1C#N)=O

InChI

InChI=1S/C22H22F3N3O3/c1-14-18(4-7-31-14)20(30)28-11-16-10-27(6-5-21(16,12-28)13-29)17-3-2-15(9-26)19(8-17)22(23,24)25/h2-4,7-8,16,29H,5-6,10-13H2,1H3/t16-,21+/m0/s1

InChI Key

SRHMVHVATSHRDQ-HRAATJIYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.43

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

2.387

Distribution Coefficient, logD

2.387

Water Solubility, LogSw

-2.85

Polar Surface Area

62.638

Acid Dissociation Constant (pKa)

16.37

Base Dissociation Constant (pKb)

2.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.46

S948-0071 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 S948-0071 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S948-0071?
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What is the minimum amount of S948-0071 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S948-0071
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S948-0071
  • 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 S948-0071 available by request