S616-0179 Screening compound: 8-benzyl-3-[(3-methoxyphenyl)methyl]-3,8-diazabicyclo[4.2.0]octane

S616-0179 Screening compound: 8-benzyl-3-[(3-methoxyphenyl)methyl]-3,8-diazabicyclo[4.2.0]octane
S616-0179 Screening compound: 8-benzyl-3-[(3-methoxyphenyl)methyl]-3,8-diazabicyclo[4.2.0]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-0179
8-benzyl-3-[(3-methoxyphenyl)methyl]-3,8-diazabicyclo[4.2.0]octane

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

S616-0179

Molecular Formula

C21H26N2O (C21 H26 N2 O)

Compound Name

8-benzyl-3-[(3-methoxyphenyl)methyl]-3,8-diazabicyclo[4.2.0]octane

IUPAC name

(1S6R)-8-benzyl-3-[(3-methoxyphenyl)methyl]-38-diazabicyclo[4.2.0]octane

SMILES

COc1cc(CN2C[C@@H]3N(Cc4ccccc4)C[C@@H]3CC2)ccc1

InChI

InChI=1S/C21H26N2O/c1-24-20-9-5-8-18(12-20)13-22-11-10-19-15-23(21(19)16-22)14-17-6-3-2-4-7-17/h2-9,12,19,21H,10-11,13-16H2,1H3/t19-,21-/m0/s1

InChI Key

IBIAGOUJEMQABK-FPOVZHCZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.45

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.380

Distribution Coefficient, logD

0.806

Water Solubility, LogSw

-3.58

Polar Surface Area

14.629

Acid Dissociation Constant (pKa)

26.33

Base Dissociation Constant (pKb)

9.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.86

S616-0179 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Anti-HIV1 Library (19540 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
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S616-0179 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-0179?
Check Price and Availability of S616-0179, 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 S616-0179 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-0179
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-0179
  • 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 S616-0179 available by request