S947-0344 Screening compound: 4-{(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(3-fluoro-4-pyridyl)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile

S947-0344 Screening compound: 4-{(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(3-fluoro-4-pyridyl)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
S947-0344 Screening compound: 4-{(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(3-fluoro-4-pyridyl)methyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-0344
4-{(3aS,7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(3-fluoro-4-pyridyl)methyl]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

S947-0344

Molecular Formula

C26H28F4N4O (C26 H28 F4 N4 O)

Compound Name

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

IUPAC name

4-[(3aS7aR)-3a-[(cyclopropylmethoxy)methyl]-5-[(3-fluoropyridin-4-yl)methyl]-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

SMILES

N#Cc(cc1)c(C(F)(F)F)cc1N(C1)C[C@]2(COCC3CC3)[C@H]1CCN(Cc(ccnc1)c1F)C2

InChI

InChI=1S/C26H28F4N4O/c27-24-11-32-7-5-20(24)12-33-8-6-21-13-34(16-25(21,15-33)17-35-14-18-1-2-18)22-4-3-19(10-31)23(9-22)26(28,29)30/h3-5,7,9,11,18,21H,1-2,6,8,12-17H2/t21-,25-/m1/s1

InChI Key

MMXOZFOGMJTTQT-PXDATVDWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.233

Distribution Coefficient, logD

4.167

Water Solubility, LogSw

-4.12

Polar Surface Area

42.578

Acid Dissociation Constant (pKa)

25.62

Base Dissociation Constant (pKb)

6.61

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.85

S947-0344 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Androgen Receptor Antagonists Library (4240 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CORONAVIRUS Library (20774 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Male
  • Skin
  • Endocrine
  • Antiviral
  • Infections
  • Immune system
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 S947-0344 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-0344?
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What is the minimum amount of S947-0344 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-0344
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-0344
  • 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 S947-0344 available by request