S947-0172 Screening compound: 4-{(3aS,7aS)-3a-(methoxymethyl)-5-[2-(3-methoxyphenyl)acetyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile

S947-0172 Screening compound: 4-{(3aS,7aS)-3a-(methoxymethyl)-5-[2-(3-methoxyphenyl)acetyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
S947-0172 Screening compound: 4-{(3aS,7aS)-3a-(methoxymethyl)-5-[2-(3-methoxyphenyl)acetyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-0172
4-{(3aS,7aS)-3a-(methoxymethyl)-5-[2-(3-methoxyphenyl)acetyl]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

S947-0172

Molecular Formula

C26H28F3N3O3 (C26 H28 F3 N3 O3)

Compound Name

4-{(3aS,7aS)-3a-(methoxymethyl)-5-[2-(3-methoxyphenyl)acetyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile

IUPAC name

4-[(3aS7aS)-3a-(methoxymethyl)-5-[2-(3-methoxyphenyl)acetyl]-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

SMILES

COC[C@](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)(C2)[C@H]1CCN2C(Cc1cc(OC)ccc1)=O

InChI

InChI=1S/C26H28F3N3O3/c1-34-17-25-15-31(24(33)11-18-4-3-5-22(10-18)35-2)9-8-20(25)14-32(16-25)21-7-6-19(13-30)23(12-21)26(27,28)29/h3-7,10,12,20H,8-9,11,14-17H2,1-2H3/t20-,25-/m1/s1

InChI Key

SNDXCPFEBZMVBF-CJFMBICVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.919

Distribution Coefficient, logD

3.919

Water Solubility, LogSw

-4.15

Polar Surface Area

52.730

Acid Dissociation Constant (pKa)

18.21

Base Dissociation Constant (pKb)

2.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

46.15

S947-0172 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 S947-0172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-0172?
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What is the minimum amount of S947-0172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-0172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-0172
  • 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 S947-0172 available by request