S616-4442 Screening compound: 3-(3-methylfuran-2-carbonyl)-8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octane

S616-4442 Screening compound: 3-(3-methylfuran-2-carbonyl)-8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octane
S616-4442 Screening compound: 3-(3-methylfuran-2-carbonyl)-8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-4442
3-(3-methylfuran-2-carbonyl)-8-[(pyridin-3-yl)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

S616-4442

Molecular Formula

C18H21N3O2 (C18 H21 N3 O2)

Compound Name

3-(3-methylfuran-2-carbonyl)-8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octane

IUPAC name

(1S6R)-3-(3-methylfuran-2-carbonyl)-8-[(pyridin-3-yl)methyl]-38-diazabicyclo[4.2.0]octane

SMILES

Cc1c(C(N2C[C@@H]3N(Cc4cnccc4)C[C@@H]3CC2)=O)occ1

InChI

InChI=1S/C18H21N3O2/c1-13-5-8-23-17(13)18(22)20-7-4-15-11-21(16(15)12-20)10-14-3-2-6-19-9-14/h2-3,5-6,8-9,15-16H,4,7,10-12H2,1H3/t15-,16-/m0/s1

InChI Key

KQODBIGPBPFDBK-HOTGVXAUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.475

Distribution Coefficient, logD

0.299

Water Solubility, LogSw

-0.90

Polar Surface Area

38.330

Acid Dissociation Constant (pKa)

26.03

Base Dissociation Constant (pKb)

8.55

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.44

S616-4442 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

Soluble Diversity Library (15920 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S616-4442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-4442?
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What is the minimum amount of S616-4442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-4442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-4442
  • 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 S616-4442 available by request