S808-0253 Screening compound: (4aS,8aR)-N~6~-benzyl-1-(2-methoxyethyl)-4a-(morpholinocarbonyl)-2,2-dioxooctahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-6(2H)-carboxamide

S808-0253 Screening compound: (4aS,8aR)-N~6~-benzyl-1-(2-methoxyethyl)-4a-(morpholinocarbonyl)-2,2-dioxooctahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-6(2H)-carboxamide
S808-0253 Screening compound: (4aS,8aR)-N~6~-benzyl-1-(2-methoxyethyl)-4a-(morpholinocarbonyl)-2,2-dioxooctahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-6(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S808-0253
(4aS,8aR)-N~6~-benzyl-1-(2-methoxyethyl)-4a-(morpholinocarbonyl)-2,2-dioxooctahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-6(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

S808-0253

Molecular Formula

C23H34N4O6S (C23 H34 N4 O6 S)

Compound Name

(4aS,8aR)-N~6~-benzyl-1-(2-methoxyethyl)-4a-(morpholinocarbonyl)-2,2-dioxooctahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-6(2H)-carboxamide

IUPAC name

(4aS8aR)-N-benzyl-1-(2-methoxyethyl)-4a-(morpholine-4-carbonyl)-22-dioxo-octahydro-1H-2lambda6-pyrido[43-c][12]thiazine-6-carboxamide

SMILES

COCCN([C@H](CCN(C1)C(NCc2ccccc2)=O)[C@@]1(CC1)C(N2CCOCC2)=O)S1(=O)=O

InChI

InChI=1S/C23H34N4O6S/c1-32-13-12-27-20-7-9-26(22(29)24-17-19-5-3-2-4-6-19)18-23(20,8-16-34(27,30)31)21(28)25-10-14-33-15-11-25/h2-6,20H,7-18H2,1H3,(H,24,29)/t20-,23+/m1/s1

InChI Key

WTUNUBUVQDMNHY-OFNKIYASSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.61

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.008

Distribution Coefficient, logD

0.008

Water Solubility, LogSw

-2.30

Polar Surface Area

91.400

Acid Dissociation Constant (pKa)

14.42

Base Dissociation Constant (pKb)

-0.83

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.22

S808-0253 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)

RNA-Protein Interaction Inhibitors Library (1986 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
  • Mimetics

References: we are preparing a list of scientific research reports with S808-0253 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S808-0253?
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What is the minimum amount of S808-0253 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S808-0253
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S808-0253
  • 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 S808-0253 available by request