S616-2314 Screening compound: 4-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}-1H-indole

S616-2314 Screening compound: 4-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}-1H-indole
S616-2314 Screening compound: 4-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}-1H-indole alternative view

Chemical Structure Depiction of ChemDiv screening compound S616-2314
4-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}-1H-indole

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

S616-2314

Molecular Formula

C16H19N3O3S (C16 H19 N3 O3 S)

Compound Name

4-{8-methanesulfonyl-3,8-diazabicyclo[4.2.0]octane-3-carbonyl}-1H-indole

IUPAC name

4-[(1S6R)-8-methanesulfonyl-38-diazabicyclo[4.2.0]octane-3-carbonyl]-1H-indole

SMILES

CS(N(C1)[C@@H](C2)[C@H]1CCN2C(c1c(cc[nH]2)c2ccc1)=O)(=O)=O

InChI

InChI=1S/C16H19N3O3S/c1-23(21,22)19-9-11-6-8-18(10-15(11)19)16(20)13-3-2-4-14-12(13)5-7-17-14/h2-5,7,11,15,17H,6,8-10H2,1H3/t11-,15+/m1/s1

InChI Key

LIGAMNRBYVQHID-ABAIWWIYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.977

Distribution Coefficient, logD

0.977

Water Solubility, LogSw

-2.30

Polar Surface Area

58.136

Acid Dissociation Constant (pKa)

17.81

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.75

S616-2314 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 S616-2314 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S616-2314?
Check Price and Availability of S616-2314, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S616-2314 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S616-2314
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S616-2314
  • 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 S616-2314 available by request