S616-0882 Screening compound: 3-{8-[(pyridin-4-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}benzonitrile

S616-0882 Screening compound: 3-{8-[(pyridin-4-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}benzonitrile
S616-0882 Screening compound: 3-{8-[(pyridin-4-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-0882
3-{8-[(pyridin-4-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}benzonitrile

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

S616-0882

Molecular Formula

C20H20N4O (C20 H20 N4 O)

Compound Name

3-{8-[(pyridin-4-yl)methyl]-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}benzonitrile

IUPAC name

3-[(1S6R)-8-[(pyridin-4-yl)methyl]-38-diazabicyclo[4.2.0]octane-3-carbonyl]benzonitrile

SMILES

N#Cc1cccc(C(N2C[C@@H]3N(Cc4ccncc4)C[C@@H]3CC2)=O)c1

InChI

InChI=1S/C20H20N4O/c21-11-16-2-1-3-17(10-16)20(25)23-9-6-18-13-24(19(18)14-23)12-15-4-7-22-8-5-15/h1-5,7-8,10,18-19H,6,9,12-14H2/t18-,19-/m0/s1

InChI Key

JPTOOUPDQPGHRT-OALUTQOASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.988

Distribution Coefficient, logD

0.432

Water Solubility, LogSw

-1.47

Polar Surface Area

46.485

Acid Dissociation Constant (pKa)

26.03

Base Dissociation Constant (pKb)

7.81

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

S616-0882 in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with S616-0882 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-0882?
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What is the minimum amount of S616-0882 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-0882
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-0882
  • 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 S616-0882 available by request