S762-1019 Screening compound: (8aR)-1-benzyl-2,2-dioxo-N~4a~-[2-(3-pyridyl)ethyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-1019 Screening compound: (8aR)-1-benzyl-2,2-dioxo-N~4a~-[2-(3-pyridyl)ethyl]octahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-1019 Screening compound: (8aR)-1-benzyl-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 S762-1019
(8aR)-1-benzyl-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

S762-1019

Molecular Formula

C23H29N3O3S (C23 H29 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

O=C([C@@](CCCC1)(CC2)[C@H]1N(Cc1ccccc1)S2(=O)=O)NCCc1cnccc1

InChI

InChI=1S/C23H29N3O3S/c27-22(25-15-11-19-9-6-14-24-17-19)23-12-5-4-10-21(23)26(30(28,29)16-13-23)18-20-7-2-1-3-8-20/h1-3,6-9,14,17,21H,4-5,10-13,15-16,18H2,(H,25,27)/t21-,23-/m0/s1

InChI Key

LPJMWKPCKUTYGW-GMAHTHKFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.775

Distribution Coefficient, logD

1.773

Water Solubility, LogSw

-2.00

Polar Surface Area

65.491

Acid Dissociation Constant (pKa)

12.81

Base Dissociation Constant (pKb)

4.98

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.83

S762-1019 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S762-1019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-1019?
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What is the minimum amount of S762-1019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-1019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-1019
  • 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 S762-1019 available by request