S890-0078 Screening compound: 2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methoxy-octahydro-1H-isoindole

S890-0078 Screening compound: 2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methoxy-octahydro-1H-isoindole
S890-0078 Screening compound: 2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methoxy-octahydro-1H-isoindole alternative view

Chemical Structure Depiction of ChemDiv screening compound S890-0078
2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methoxy-octahydro-1H-isoindole

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

S890-0078

Molecular Formula

C19H24FN3O (C19 H24 FN3 O)

Compound Name

2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methoxy-octahydro-1H-isoindole

IUPAC name

(3aR4R7aS)-2-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methoxy-octahydro-1H-isoindole

SMILES

CO[C@@H]1[C@H](CN(Cc2c[nH]nc2-c(cc2)ccc2F)C2)[C@H]2CCC1

InChI

InChI=1S/C19H24FN3O/c1-24-18-4-2-3-14-10-23(12-17(14)18)11-15-9-21-22-19(15)13-5-7-16(20)8-6-13/h5-9,14,17-18H,2-4,10-12H2,1H3,(H,21,22)/t14-,17+,18+/m1/s1

InChI Key

WQLAILRPDLOTRH-JLSDUUJJSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.42

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.641

Distribution Coefficient, logD

-1.070

Water Solubility, LogSw

-2.84

Polar Surface Area

35.315

Acid Dissociation Constant (pKa)

11.67

Base Dissociation Constant (pKb)

11.11

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.63

S890-0078 in Drug Discovery

Included in Screening Libraries

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S890-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S890-0078?
Check Price and Availability of S890-0078, 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 S890-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S890-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S890-0078
  • 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 S890-0078 available by request