S948-0041 Screening compound: 4-{(3aR,7aS)-7a-(hydroxymethyl)-2-[3-(1H-indol-3-yl)propanoyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile

S948-0041 Screening compound: 4-{(3aR,7aS)-7a-(hydroxymethyl)-2-[3-(1H-indol-3-yl)propanoyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile
S948-0041 Screening compound: 4-{(3aR,7aS)-7a-(hydroxymethyl)-2-[3-(1H-indol-3-yl)propanoyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S948-0041
4-{(3aR,7aS)-7a-(hydroxymethyl)-2-[3-(1H-indol-3-yl)propanoyl]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

S948-0041

Molecular Formula

C27H27F3N4O2 (C27 H27 F3 N4 O2)

Compound Name

4-{(3aR,7aS)-7a-(hydroxymethyl)-2-[3-(1H-indol-3-yl)propanoyl]octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl}-2-(trifluoromethyl)benzonitrile

IUPAC name

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

SMILES

N#Cc(cc1)c(C(F)(F)F)cc1N1C[C@@H](CN(C2)C(CCc3c[nH]c4c3cccc4)=O)[C@]2(CO)CC1

InChI

InChI=1S/C27H27F3N4O2/c28-27(29,30)23-11-21(7-5-18(23)12-31)33-10-9-26(17-35)16-34(15-20(26)14-33)25(36)8-6-19-13-32-24-4-2-1-3-22(19)24/h1-5,7,11,13,20,32,35H,6,8-10,14-17H2/t20-,26+/m0/s1

InChI Key

SVVJRRBSDONKNH-RXFWQSSRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.518

Distribution Coefficient, logD

3.518

Water Solubility, LogSw

-3.73

Polar Surface Area

63.749

Acid Dissociation Constant (pKa)

16.37

Base Dissociation Constant (pKb)

7.26

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.74

S948-0041 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)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
  • Phosphatases
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S948-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S948-0041?
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What is the minimum amount of S948-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S948-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S948-0041
  • 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 S948-0041 available by request