S948-0218 Screening compound: (3aR,7aS)-5-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N,N-dimethyloctahydro-2H-pyrrolo[3,4-c]pyridine-2-sulfonamide

S948-0218 Screening compound: (3aR,7aS)-5-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N,N-dimethyloctahydro-2H-pyrrolo[3,4-c]pyridine-2-sulfonamide
S948-0218 Screening compound: (3aR,7aS)-5-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N,N-dimethyloctahydro-2H-pyrrolo[3,4-c]pyridine-2-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S948-0218
(3aR,7aS)-5-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N,N-dimethyloctahydro-2H-pyrrolo[3,4-c]pyridine-2-sulfonamide

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

S948-0218

Molecular Formula

C19H25F3N4O3S (C19 H25 F3 N4 O3 S)

Compound Name

(3aR,7aS)-5-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N,N-dimethyloctahydro-2H-pyrrolo[3,4-c]pyridine-2-sulfonamide

IUPAC name

(3aR7aS)-5-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-NN-dimethyl-octahydro-1H-pyrrolo[34-c]pyridine-2-sulfonamide

SMILES

CN(C)S(N(C1)C[C@@](COC)(CC2)[C@H]1CN2c(cc1)cc(C(F)(F)F)c1C#N)(=O)=O

InChI

InChI=1S/C19H25F3N4O3S/c1-24(2)30(27,28)26-11-15-10-25(7-6-18(15,12-26)13-29-3)16-5-4-14(9-23)17(8-16)19(20,21)22/h4-5,8,15H,6-7,10-13H2,1-3H3/t15-,18-/m1/s1

InChI Key

QIJRHZDXBGVFGP-CRAIPNDOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.880

Distribution Coefficient, logD

1.880

Water Solubility, LogSw

-2.82

Polar Surface Area

65.135

Acid Dissociation Constant (pKa)

27.57

Base Dissociation Constant (pKb)

6.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

63.16

S948-0218 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S948-0218 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S948-0218?
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What is the minimum amount of S948-0218 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S948-0218
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S948-0218
  • 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 S948-0218 available by request