P799-0078 Screening compound: 3-{[4-(3-methylphenyl)-1,1,3-trioxo-3,4-dihydro-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazin-2(1H)-yl]methyl}benzonitrile

P799-0078 Screening compound: 3-{[4-(3-methylphenyl)-1,1,3-trioxo-3,4-dihydro-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazin-2(1H)-yl]methyl}benzonitrile
P799-0078 Screening compound: 3-{[4-(3-methylphenyl)-1,1,3-trioxo-3,4-dihydro-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazin-2(1H)-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound P799-0078
3-{[4-(3-methylphenyl)-1,1,3-trioxo-3,4-dihydro-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazin-2(1H)-yl]methyl}benzonitrile

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

P799-0078

Molecular Formula

C21H16N4O3S (C21 H16 N4 O3 S)

Compound Name

3-{[4-(3-methylphenyl)-1,1,3-trioxo-3,4-dihydro-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazin-2(1H)-yl]methyl}benzonitrile

IUPAC name

3-{[4-(3-methylphenyl)-113-trioxo-2H3H4H-1lambda6-pyrido[23-e][124]thiadiazin-2-yl]methyl}benzonitrile

SMILES

Cc1cccc(N(c(nccc2)c2S(N2Cc3cc(C#N)ccc3)(=O)=O)C2=O)c1

InChI

InChI=1S/C21H16N4O3S/c1-15-5-2-8-18(11-15)25-20-19(9-4-10-23-20)29(27,28)24(21(25)26)14-17-7-3-6-16(12-17)13-22/h2-12H,14H2,1H3

InChI Key

OHIFIFBAEWSJRK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27615044

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.981

Distribution Coefficient, logD

2.981

Water Solubility, LogSw

-3.23

Polar Surface Area

73.735

Acid Dissociation Constant (pKa)

26.18

Base Dissociation Constant (pKb)

-2.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

References: we are preparing a list of scientific research reports with P799-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P799-0078?
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What is the minimum amount of P799-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P799-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P799-0078
  • 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 P799-0078 available by request