S808-0663 Screening compound: (4aS,8aR)-1-methyl-6-[(5-methyl-2-thienyl)carbonyl]-4a-(1-pyrrolidinylcarbonyl)octahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-2,2(1H)-dione

S808-0663 Screening compound: (4aS,8aR)-1-methyl-6-[(5-methyl-2-thienyl)carbonyl]-4a-(1-pyrrolidinylcarbonyl)octahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-2,2(1H)-dione
S808-0663 Screening compound: (4aS,8aR)-1-methyl-6-[(5-methyl-2-thienyl)carbonyl]-4a-(1-pyrrolidinylcarbonyl)octahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-2,2(1H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S808-0663
(4aS,8aR)-1-methyl-6-[(5-methyl-2-thienyl)carbonyl]-4a-(1-pyrrolidinylcarbonyl)octahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-2,2(1H)-dione

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

S808-0663

Molecular Formula

C19H27N3O4S2 (C19 H27 N3 O4 S2)

Compound Name

(4aS,8aR)-1-methyl-6-[(5-methyl-2-thienyl)carbonyl]-4a-(1-pyrrolidinylcarbonyl)octahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-2,2(1H)-dione

IUPAC name

(4aS8aR)-1-methyl-6-(5-methylthiophene-2-carbonyl)-4a-(pyrrolidine-1-carbonyl)-octahydro-1H-2lambda6-pyrido[43-c][12]thiazine-22-dione

SMILES

Cc1ccc(C(N(CC[C@H]2N(C)S(CC3)(=O)=O)C[C@]23C(N2CCCC2)=O)=O)s1

InChI

InChI=1S/C19H27N3O4S2/c1-14-5-6-15(27-14)17(23)22-11-7-16-19(13-22,8-12-28(25,26)20(16)2)18(24)21-9-3-4-10-21/h5-6,16H,3-4,7-13H2,1-2H3/t16-,19+/m1/s1

InChI Key

ZQANHGDHWWYFLC-APWZRJJASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.752

Distribution Coefficient, logD

1.752

Water Solubility, LogSw

-2.36

Polar Surface Area

67.417

Acid Dissociation Constant (pKa)

20.70

Base Dissociation Constant (pKb)

-1.96

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

68.42

S808-0663 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)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S808-0663 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S808-0663?
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What is the minimum amount of S808-0663 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S808-0663
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S808-0663
  • 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 S808-0663 available by request