S948-5515 Screening compound: (3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(ethoxymethyl)-N-(2-fluorophenyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide

S948-5515 Screening compound: (3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(ethoxymethyl)-N-(2-fluorophenyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide
S948-5515 Screening compound: (3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(ethoxymethyl)-N-(2-fluorophenyl)octahydro-5H-pyrrolo[3,4-c]pyridine-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S948-5515
(3aS,7aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-7a-(ethoxymethyl)-N-(2-fluorophenyl)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

S948-5515

Molecular Formula

C25H26F4N4O2 (C25 H26 F4 N4 O2)

Compound Name

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

IUPAC name

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

SMILES

CCOC[C@](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)(CC2)[C@H]1CN2C(Nc(cccc1)c1F)=O

InChI

InChI=1S/C25H26F4N4O2/c1-2-35-16-24-9-10-32(23(34)31-22-6-4-3-5-21(22)26)13-18(24)14-33(15-24)19-8-7-17(12-30)20(11-19)25(27,28)29/h3-8,11,18H,2,9-10,13-16H2,1H3,(H,31,34)/t18-,24+/m0/s1

InChI Key

DXZQRIJFCWRFCX-MHECFPHRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.321

Distribution Coefficient, logD

4.321

Water Solubility, LogSw

-4.21

Polar Surface Area

53.472

Acid Dissociation Constant (pKa)

12.14

Base Dissociation Constant (pKb)

8.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.00

S948-5515 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 S948-5515 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S948-5515?
Check Price and Availability of S948-5515, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S948-5515 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S948-5515
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S948-5515
  • 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 S948-5515 available by request