S616-4441 Screening compound: 3-(6-methylpyridine-2-carbonyl)-8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octane

S616-4441 Screening compound: 3-(6-methylpyridine-2-carbonyl)-8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octane
S616-4441 Screening compound: 3-(6-methylpyridine-2-carbonyl)-8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-4441
3-(6-methylpyridine-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

S616-4441

Molecular Formula

C19H22N4O (C19 H22 N4 O)

Compound Name

3-(6-methylpyridine-2-carbonyl)-8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octane

IUPAC name

(1S6R)-3-(6-methylpyridine-2-carbonyl)-8-[(pyridin-3-yl)methyl]-38-diazabicyclo[4.2.0]octane

SMILES

Cc1cccc(C(N2C[C@@H]3N(Cc4cnccc4)C[C@@H]3CC2)=O)n1

InChI

InChI=1S/C19H22N4O/c1-14-4-2-6-17(21-14)19(24)22-9-7-16-12-23(18(16)13-22)11-15-5-3-8-20-10-15/h2-6,8,10,16,18H,7,9,11-13H2,1H3/t16-,18-/m0/s1

InChI Key

WHYYDTWUSGOBQR-WMZOPIPTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

322.41

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

1.207

Distribution Coefficient, logD

0.015

Water Solubility, LogSw

-0.85

Polar Surface Area

37.941

Acid Dissociation Constant (pKa)

26.03

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.10

S616-4441 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S616-4441 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-4441?
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What is the minimum amount of S616-4441 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-4441
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-4441
  • 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 S616-4441 available by request