S948-0049 Screening compound: 4-[(3aR,7aS)-7a-(hydroxymethyl)-2-(1-isoquinolylcarbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile

S948-0049 Screening compound: 4-[(3aR,7aS)-7a-(hydroxymethyl)-2-(1-isoquinolylcarbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile
S948-0049 Screening compound: 4-[(3aR,7aS)-7a-(hydroxymethyl)-2-(1-isoquinolylcarbonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S948-0049
4-[(3aR,7aS)-7a-(hydroxymethyl)-2-(1-isoquinolylcarbonyl)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

S948-0049

Molecular Formula

C26H23F3N4O2 (C26 H23 F3 N4 O2)

Compound Name

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

IUPAC name

4-[(3aR7aS)-7a-(hydroxymethyl)-2-(isoquinoline-1-carbonyl)-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(c3nccc4ccccc34)=O)[C@]2(CO)CC1

InChI

InChI=1S/C26H23F3N4O2/c27-26(28,29)22-11-20(6-5-18(22)12-30)32-10-8-25(16-34)15-33(14-19(25)13-32)24(35)23-21-4-2-1-3-17(21)7-9-31-23/h1-7,9,11,19,34H,8,10,13-16H2/t19-,25+/m0/s1

InChI Key

DLAMYUYAQVPIRD-UQBPGWFLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.49

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

3.148

Distribution Coefficient, logD

3.148

Water Solubility, LogSw

-3.14

Polar Surface Area

63.952

Acid Dissociation Constant (pKa)

16.37

Base Dissociation Constant (pKb)

2.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

34.62

S948-0049 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 S948-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S948-0049?
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What is the minimum amount of S948-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S948-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S948-0049
  • 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 S948-0049 available by request