S890-0062 Screening compound: 2-[(2,3-dihydro-1-benzofuran-5-yl)methyl]-4-methoxy-octahydro-1H-isoindole

S890-0062 Screening compound: 2-[(2,3-dihydro-1-benzofuran-5-yl)methyl]-4-methoxy-octahydro-1H-isoindole
S890-0062 Screening compound: 2-[(2,3-dihydro-1-benzofuran-5-yl)methyl]-4-methoxy-octahydro-1H-isoindole alternative view

Chemical Structure Depiction of ChemDiv screening compound S890-0062
2-[(2,3-dihydro-1-benzofuran-5-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

S890-0062

Molecular Formula

C18H25NO2 (C18 H25 NO2)

Compound Name

2-[(2,3-dihydro-1-benzofuran-5-yl)methyl]-4-methoxy-octahydro-1H-isoindole

IUPAC name

(3aR4R7aS)-2-[(23-dihydro-1-benzofuran-5-yl)methyl]-4-methoxy-octahydro-1H-isoindole

SMILES

CO[C@@H]1[C@H](CN(Cc(cc2)cc3c2OCC3)C2)[C@H]2CCC1

InChI

InChI=1S/C18H25NO2/c1-20-18-4-2-3-15-11-19(12-16(15)18)10-13-5-6-17-14(9-13)7-8-21-17/h5-6,9,15-16,18H,2-4,7-8,10-12H2,1H3/t15-,16+,18+/m1/s1

InChI Key

AVLAJQQNNYIGIA-RYRKJORJSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

287.4

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.480

Distribution Coefficient, logD

-0.491

Water Solubility, LogSw

-2.55

Polar Surface Area

19.363

Acid Dissociation Constant (pKa)

25.44

Base Dissociation Constant (pKb)

10.37

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

66.67

S890-0062 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anti-infective Library (19449 compounds)

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S890-0062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S890-0062?
Check Price and Availability of S890-0062, 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 S890-0062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S890-0062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S890-0062
  • 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 S890-0062 available by request