S616-8643 Screening compound: 2-({8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octan-3-yl}methyl)benzonitrile

S616-8643 Screening compound: 2-({8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octan-3-yl}methyl)benzonitrile
S616-8643 Screening compound: 2-({8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octan-3-yl}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-8643
2-({8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octan-3-yl}methyl)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

S616-8643

Molecular Formula

C20H22N4 (C20 H22 N4)

Compound Name

2-({8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octan-3-yl}methyl)benzonitrile

IUPAC name

2-{[(1S6R)-8-[(pyridin-3-yl)methyl]-38-diazabicyclo[4.2.0]octan-3-yl]methyl}benzonitrile

SMILES

N#Cc1c(CN2C[C@@H]3N(Cc4cnccc4)C[C@@H]3CC2)cccc1

InChI

InChI=1S/C20H22N4/c21-10-17-5-1-2-6-18(17)13-23-9-7-19-14-24(20(19)15-23)12-16-4-3-8-22-11-16/h1-6,8,11,19-20H,7,9,12-15H2/t19-,20-/m0/s1

InChI Key

QWSNAPUWGWSIPN-PMACEKPBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.830

Distribution Coefficient, logD

-0.105

Water Solubility, LogSw

-1.87

Polar Surface Area

33.659

Acid Dissociation Constant (pKa)

26.33

Base Dissociation Constant (pKb)

9.33

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

S616-8643 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S616-8643 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-8643?
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What is the minimum amount of S616-8643 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-8643
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-8643
  • 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 S616-8643 available by request