S947-0068 Screening compound: 4-{(3aR,7aR)-3a-(hydroxymethyl)-5-[(1-methyl-1H-indazol-3-yl)carbonyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile

S947-0068 Screening compound: 4-{(3aR,7aR)-3a-(hydroxymethyl)-5-[(1-methyl-1H-indazol-3-yl)carbonyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile
S947-0068 Screening compound: 4-{(3aR,7aR)-3a-(hydroxymethyl)-5-[(1-methyl-1H-indazol-3-yl)carbonyl]octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl}-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S947-0068
4-{(3aR,7aR)-3a-(hydroxymethyl)-5-[(1-methyl-1H-indazol-3-yl)carbonyl]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

S947-0068

Molecular Formula

C25H24F3N5O2 (C25 H24 F3 N5 O2)

Compound Name

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

IUPAC name

4-[(3aR7aR)-3a-(hydroxymethyl)-5-(1-methyl-1H-indazole-3-carbonyl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

SMILES

Cn1nc(C(N2C[C@](CO)(CN(C3)c(cc4)cc(C(F)(F)F)c4C#N)[C@H]3CC2)=O)c2c1cccc2

InChI

InChI=1S/C25H24F3N5O2/c1-31-21-5-3-2-4-19(21)22(30-31)23(35)32-9-8-17-12-33(14-24(17,13-32)15-34)18-7-6-16(11-29)20(10-18)25(26,27)28/h2-7,10,17,34H,8-9,12-15H2,1H3/t17-,24-/m1/s1

InChI Key

HAMUPHZBEDEJSN-MZNJEOGPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.650

Distribution Coefficient, logD

2.650

Water Solubility, LogSw

-2.94

Polar Surface Area

68.941

Acid Dissociation Constant (pKa)

16.68

Base Dissociation Constant (pKb)

9.25

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

S947-0068 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 compounds)

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

KRAS-Targeted Library (16000 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
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Nuclear receptors
  • Kinases
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S947-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S947-0068?
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What is the minimum amount of S947-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S947-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S947-0068
  • 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 S947-0068 available by request