S890-0045 Screening compound: 1-(4-methoxy-octahydro-1H-isoindol-2-yl)-4-phenylbutan-1-one

S890-0045 Screening compound: 1-(4-methoxy-octahydro-1H-isoindol-2-yl)-4-phenylbutan-1-one
S890-0045 Screening compound: 1-(4-methoxy-octahydro-1H-isoindol-2-yl)-4-phenylbutan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S890-0045
1-(4-methoxy-octahydro-1H-isoindol-2-yl)-4-phenylbutan-1-one

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

S890-0045

Molecular Formula

C19H27NO2 (C19 H27 NO2)

Compound Name

1-(4-methoxy-octahydro-1H-isoindol-2-yl)-4-phenylbutan-1-one

IUPAC name

1-[(3aR4R7aS)-4-methoxy-octahydro-1H-isoindol-2-yl]-4-phenylbutan-1-one

SMILES

CO[C@@H]1[C@H](CN(C2)C(CCCc3ccccc3)=O)[C@H]2CCC1

InChI

InChI=1S/C19H27NO2/c1-22-18-11-6-10-16-13-20(14-17(16)18)19(21)12-5-9-15-7-3-2-4-8-15/h2-4,7-8,16-18H,5-6,9-14H2,1H3/t16-,17+,18+/m1/s1

InChI Key

CQOQZBIUQUMOIQ-SQNIBIBYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

301.43

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.144

Distribution Coefficient, logD

3.144

Water Solubility, LogSw

-3.28

Polar Surface Area

23.513

Acid Dissociation Constant (pKa)

22.47

Base Dissociation Constant (pKb)

-0.30

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

63.16

S890-0045 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S890-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S890-0045?
Check Price and Availability of S890-0045, 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 S890-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S890-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S890-0045
  • 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 S890-0045 available by request