S762-0061 Screening compound: (8aR)-1-ethyl-2,2-dioxo-N~4a~-[2-(3-pyridyl)ethyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-0061 Screening compound: (8aR)-1-ethyl-2,2-dioxo-N~4a~-[2-(3-pyridyl)ethyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-0061 Screening compound: (8aR)-1-ethyl-2,2-dioxo-N~4a~-[2-(3-pyridyl)ethyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-0061
(8aR)-1-ethyl-2,2-dioxo-N~4a~-[2-(3-pyridyl)ethyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

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

S762-0061

Molecular Formula

C18H27N3O3S (C18 H27 N3 O3 S)

Compound Name

(8aR)-1-ethyl-2,2-dioxo-N~4a~-[2-(3-pyridyl)ethyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

IUPAC name

(4aR8aR)-1-ethyl-22-dioxo-N-[2-(pyridin-3-yl)ethyl]-octahydro-1H-2lambda61-benzothiazine-4a-carboxamide

SMILES

CCN([C@@H](CCCC1)[C@]1(CC1)C(NCCc2cnccc2)=O)S1(=O)=O

InChI

InChI=1S/C18H27N3O3S/c1-2-21-16-7-3-4-9-18(16,10-13-25(21,23)24)17(22)20-12-8-15-6-5-11-19-14-15/h5-6,11,14,16H,2-4,7-10,12-13H2,1H3,(H,20,22)/t16-,18-/m0/s1

InChI Key

DMCOORWRSDYGID-WMZOPIPTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.568

Distribution Coefficient, logD

0.567

Water Solubility, LogSw

-1.61

Polar Surface Area

65.487

Acid Dissociation Constant (pKa)

13.62

Base Dissociation Constant (pKb)

4.98

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

66.67

S762-0061 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S762-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-0061?
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What is the minimum amount of S762-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-0061
  • 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 S762-0061 available by request