S948-5257 Screening compound: (3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N-(2-methoxyphenyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide

S948-5257 Screening compound: (3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N-(2-methoxyphenyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide
S948-5257 Screening compound: (3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N-(2-methoxyphenyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S948-5257
(3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N-(2-methoxyphenyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide

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

S948-5257

Molecular Formula

C25H27F3N4O3 (C25 H27 F3 N4 O3)

Compound Name

(3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N-(2-methoxyphenyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide

IUPAC name

(3aS7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(methoxymethyl)-N-(2-methoxyphenyl)-octahydro-1H-pyrrolo[34-c]pyridine-5-carboxamide

SMILES

COC[C@](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)(CC2)[C@H]1CN2C(Nc(cccc1)c1OC)=O

InChI

InChI=1S/C25H27F3N4O3/c1-34-16-24-9-10-31(23(33)30-21-5-3-4-6-22(21)35-2)13-18(24)14-32(15-24)19-8-7-17(12-29)20(11-19)25(26,27)28/h3-8,11,18H,9-10,13-16H2,1-2H3,(H,30,33)/t18-,24-/m1/s1

InChI Key

KQWWNHJOYFEFKG-HOYKHHGWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.933

Distribution Coefficient, logD

3.933

Water Solubility, LogSw

-4.02

Polar Surface Area

61.467

Acid Dissociation Constant (pKa)

12.58

Base Dissociation Constant (pKb)

2.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.00

S948-5257 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 S948-5257 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S948-5257?
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What is the minimum amount of S948-5257 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S948-5257
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S948-5257
  • 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 S948-5257 available by request