S808-0670 Screening compound: (4aS,8aR)-6-[2-(2-fluorophenyl)acetyl]-1-methyl-4a-(1-pyrrolidinylcarbonyl)octahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-2,2(1H)-dione

S808-0670 Screening compound: (4aS,8aR)-6-[2-(2-fluorophenyl)acetyl]-1-methyl-4a-(1-pyrrolidinylcarbonyl)octahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-2,2(1H)-dione
S808-0670 Screening compound: (4aS,8aR)-6-[2-(2-fluorophenyl)acetyl]-1-methyl-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 S808-0670
(4aS,8aR)-6-[2-(2-fluorophenyl)acetyl]-1-methyl-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

S808-0670

Molecular Formula

C21H28FN3O4S (C21 H28 FN3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CN([C@H](CCN(C1)C(Cc(cccc2)c2F)=O)[C@@]1(CC1)C(N2CCCC2)=O)S1(=O)=O

InChI

InChI=1S/C21H28FN3O4S/c1-23-18-8-12-25(19(26)14-16-6-2-3-7-17(16)22)15-21(18,9-13-30(23,28)29)20(27)24-10-4-5-11-24/h2-3,6-7,18H,4-5,8-15H2,1H3/t18-,21+/m1/s1

InChI Key

OHEOKJJYWQQLMM-NQIIRXRSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.581

Distribution Coefficient, logD

1.581

Water Solubility, LogSw

-2.28

Polar Surface Area

65.871

Acid Dissociation Constant (pKa)

17.94

Base Dissociation Constant (pKb)

-1.39

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.90

S808-0670 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

RNA-Protein Interaction Inhibitors Library (1986 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
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 S808-0670 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S808-0670?
Check Price and Availability of S808-0670, 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 S808-0670 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S808-0670
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S808-0670
  • 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 S808-0670 available by request