S762-0963 Screening compound: (8aR)-1-cyclopropyl-N~4a~-[2-(ethylanilino)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

S762-0963 Screening compound: (8aR)-1-cyclopropyl-N~4a~-[2-(ethylanilino)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide
S762-0963 Screening compound: (8aR)-1-cyclopropyl-N~4a~-[2-(ethylanilino)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S762-0963
(8aR)-1-cyclopropyl-N~4a~-[2-(ethylanilino)ethyl]-2,2-dioxooctahydro-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

S762-0963

Molecular Formula

C22H33N3O3S (C22 H33 N3 O3 S)

Compound Name

(8aR)-1-cyclopropyl-N~4a~-[2-(ethylanilino)ethyl]-2,2-dioxooctahydro-2lambda~6~,1-benzothiazine-4a(2H)-carboxamide

IUPAC name

(4aR8aR)-1-cyclopropyl-N-{2-[ethyl(phenyl)amino]ethyl}-22-dioxo-octahydro-1H-2lambda61-benzothiazine-4a-carboxamide

SMILES

CCN(CCNC([C@@](CCCC1)(CC2)[C@H]1N(C1CC1)S2(=O)=O)=O)c1ccccc1

InChI

InChI=1S/C22H33N3O3S/c1-2-24(18-8-4-3-5-9-18)16-15-23-21(26)22-13-7-6-10-20(22)25(19-11-12-19)29(27,28)17-14-22/h3-5,8-9,19-20H,2,6-7,10-17H2,1H3,(H,23,26)/t20-,22-/m0/s1

InChI Key

WWDGGCABZIHKMT-UNMCSNQZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.870

Distribution Coefficient, logD

2.865

Water Solubility, LogSw

-3.41

Polar Surface Area

58.910

Acid Dissociation Constant (pKa)

13.82

Base Dissociation Constant (pKb)

5.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

68.18

S762-0963 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 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 S762-0963 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S762-0963?
Check Price and Availability of S762-0963, 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 S762-0963 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S762-0963
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S762-0963
  • 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 S762-0963 available by request