S808-0335 Screening compound: (8aR)-6-[3-(4-methoxyphenyl)propanoyl]-N~4a~,N~4a~,1-trimethyl-2,2-dioxooctahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-4a(2H)-carboxamide

S808-0335 Screening compound: (8aR)-6-[3-(4-methoxyphenyl)propanoyl]-N~4a~,N~4a~,1-trimethyl-2,2-dioxooctahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-4a(2H)-carboxamide
S808-0335 Screening compound: (8aR)-6-[3-(4-methoxyphenyl)propanoyl]-N~4a~,N~4a~,1-trimethyl-2,2-dioxooctahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-4a(2H)-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S808-0335
(8aR)-6-[3-(4-methoxyphenyl)propanoyl]-N~4a~,N~4a~,1-trimethyl-2,2-dioxooctahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-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

S808-0335

Molecular Formula

C21H31N3O5S (C21 H31 N3 O5 S)

Compound Name

(8aR)-6-[3-(4-methoxyphenyl)propanoyl]-N~4a~,N~4a~,1-trimethyl-2,2-dioxooctahydro-2lambda~6~-pyrido[4,3-c][1,2]thiazine-4a(2H)-carboxamide

IUPAC name

(4aS8aR)-6-[3-(4-methoxyphenyl)propanoyl]-NN1-trimethyl-22-dioxo-octahydro-1H-2lambda6-pyrido[43-c][12]thiazine-4a-carboxamide

SMILES

CN(C)C([C@@](CC1)(CN(CC2)C(CCc(cc3)ccc3OC)=O)[C@@H]2N(C)S1(=O)=O)=O

InChI

InChI=1S/C21H31N3O5S/c1-22(2)20(26)21-12-14-30(27,28)23(3)18(21)11-13-24(15-21)19(25)10-7-16-5-8-17(29-4)9-6-16/h5-6,8-9,18H,7,10-15H2,1-4H3/t18-,21+/m1/s1

InChI Key

LQPFFFIEABXCGA-NQIIRXRSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.522

Distribution Coefficient, logD

0.522

Water Solubility, LogSw

-2.08

Polar Surface Area

72.401

Acid Dissociation Constant (pKa)

20.70

Base Dissociation Constant (pKb)

-1.52

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.90

S808-0335 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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)

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 S808-0335 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S808-0335?
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What is the minimum amount of S808-0335 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S808-0335
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S808-0335
  • 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 S808-0335 available by request