S616-4166 Screening compound: 4-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}pyridin-2-ol

S616-4166 Screening compound: 4-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}pyridin-2-ol
S616-4166 Screening compound: 4-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}pyridin-2-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-4166
4-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}pyridin-2-ol

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

S616-4166

Molecular Formula

C13H17N3O4S (C13 H17 N3 O4 S)

Compound Name

4-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}pyridin-2-ol

IUPAC name

4-[(1S6R)-8-methanesulfonyl-38-diazabicyclo[4.2.0]octane-3-carbonyl]pyridin-2-ol

SMILES

CS(N(C1)[C@@H](C2)[C@H]1CCN2C(c1cc(O)ncc1)=O)(=O)=O

InChI

InChI=1S/C13H17N3O4S/c1-21(19,20)16-7-10-3-5-15(8-11(10)16)13(18)9-2-4-14-12(17)6-9/h2,4,6,10-11H,3,5,7-8H2,1H3,(H,14,17)/t10-,11+/m1/s1

InChI Key

FBZFAIUHNPGDSF-MNOVXSKESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.660

Distribution Coefficient, logD

-0.698

Water Solubility, LogSw

-1.67

Polar Surface Area

74.661

Acid Dissociation Constant (pKa)

8.44

Base Dissociation Constant (pKb)

2.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.85

S616-4166 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S616-4166 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-4166?
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What is the minimum amount of S616-4166 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-4166
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-4166
  • 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 S616-4166 available by request