S947-5084 Screening compound: 4-[(3aR,7aS)-2-(3,4-dimethoxybenzoyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
Chemical Structure Depiction of ChemDiv screening compound S947-5084
4-[(3aR,7aS)-2-(3,4-dimethoxybenzoyl)-3a-(hydroxymethyl)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
S947-5084
Molecular Formula
C25H26F3N3O4 (C25 H26 F3 N3 O4)
Compound Name
4-[(3aR,7aS)-2-(3,4-dimethoxybenzoyl)-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
IUPAC name
4-[(3aR7aS)-2-(34-dimethoxybenzoyl)-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
SMILES
COc(ccc(C(N(C1)C[C@@](CO)(C2)[C@H]1CCN2c(cc1)cc(C(F)(F)F)c1C#N)=O)c1)c1OC
InChI Key
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
489.49
Hydrogen Bond Acceptors Count
6.00
Hydrogen Bond Donors Count
1.00
Rotatable Bond Count
8.00
Number of Nitrogen and Oxygen Atoms
7
Partition Coefficient, logP
2.512
Distribution Coefficient, logD
2.512
Water Solubility, LogSw
-2.92
Polar Surface Area
69.666
Acid Dissociation Constant (pKa)
16.68
Base Dissociation Constant (pKb)
2.75
Number of Chiral Centers
2.00
Percent sp3 carbon bonding
44.00
S947-5084 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
- Cancer
- Male
- Skin
- Endocrine
- Nuclear receptors
- Receptor's ligands
- PPI modulators
- PPI modulators
- Mimetics
References: we are preparing a list of scientific research reports with S947-5084 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)