P799-0118 Screening compound: 4-(4-methylphenyl)-2-(2-phenoxyethyl)-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazine-1,1,3(2H,4H)-trione

P799-0118 Screening compound: 4-(4-methylphenyl)-2-(2-phenoxyethyl)-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazine-1,1,3(2H,4H)-trione
P799-0118 Screening compound: 4-(4-methylphenyl)-2-(2-phenoxyethyl)-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazine-1,1,3(2H,4H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound P799-0118
4-(4-methylphenyl)-2-(2-phenoxyethyl)-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazine-1,1,3(2H,4H)-trione

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

P799-0118

Molecular Formula

C21H19N3O4S (C21 H19 N3 O4 S)

Compound Name

4-(4-methylphenyl)-2-(2-phenoxyethyl)-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazine-1,1,3(2H,4H)-trione

IUPAC name

4-(4-methylphenyl)-2-(2-phenoxyethyl)-2H3H4H-1lambda6-pyrido[23-e][124]thiadiazine-113-trione

SMILES

Cc(cc1)ccc1N(c(nccc1)c1S(N1CCOc2ccccc2)(=O)=O)C1=O

InChI

InChI=1S/C21H19N3O4S/c1-16-9-11-17(12-10-16)24-20-19(8-5-13-22-20)29(26,27)23(21(24)25)14-15-28-18-6-3-2-4-7-18/h2-13H,14-15H2,1H3

InChI Key

MGCQLYBDTUFHBQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27615052

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.509

Distribution Coefficient, logD

3.509

Water Solubility, LogSw

-3.51

Polar Surface Area

64.075

Acid Dissociation Constant (pKa)

27.23

Base Dissociation Constant (pKb)

-3.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

P799-0118 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with P799-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P799-0118?
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What is the minimum amount of P799-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P799-0118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P799-0118
  • 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 P799-0118 available by request