S616-8533 Screening compound: 3-(3-methylpyridine-2-carbonyl)-8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octane

S616-8533 Screening compound: 3-(3-methylpyridine-2-carbonyl)-8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octane
S616-8533 Screening compound: 3-(3-methylpyridine-2-carbonyl)-8-[(pyridin-3-yl)methyl]-3,8-diazabicyclo[4.2.0]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-8533
3-(3-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

S616-8533

Molecular Formula

C19H22N4O (C19 H22 N4 O)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccnc1C(N1C[C@@H]2N(Cc3cnccc3)C[C@@H]2CC1)=O

InChI

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

InChI Key

QTMVBCYOVUXAHA-IRXDYDNUSA-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

1.117

Distribution Coefficient, logD

-0.074

Water Solubility, LogSw

-0.90

Polar Surface Area

39.337

Acid Dissociation Constant (pKa)

24.40

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.10

S616-8533 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 S616-8533 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-8533?
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What is the minimum amount of S616-8533 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-8533
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-8533
  • 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 S616-8533 available by request