P799-0604 Screening compound: 3-{[4-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-3,4-dihydro-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazin-2(1H)-yl]methyl}benzonitrile

P799-0604 Screening compound: 3-{[4-(3-fluoro-4-methylphenyl)-1,1,3-trioxo-3,4-dihydro-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazin-2(1H)-yl]methyl}benzonitrile
P799-0604 Screening compound: 3-{[4-(3-fluoro-4-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 P799-0604
3-{[4-(3-fluoro-4-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

P799-0604

Molecular Formula

C21H15FN4O3S (C21 H15 FN4 O3 S)

Compound Name

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

SMILES

Cc(ccc(N(c(nccc1)c1S(N1Cc2cc(C#N)ccc2)(=O)=O)C1=O)c1)c1F

InChI

InChI=1S/C21H15FN4O3S/c1-14-7-8-17(11-18(14)22)26-20-19(6-3-9-24-20)30(28,29)25(21(26)27)13-16-5-2-4-15(10-16)12-23/h2-11H,13H2,1H3

InChI Key

NXIPHKDSVJPAAW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD22597223

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.44

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

3.143

Distribution Coefficient, logD

3.143

Water Solubility, LogSw

-3.21

Polar Surface Area

73.735

Acid Dissociation Constant (pKa)

26.18

Base Dissociation Constant (pKb)

-3.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

P799-0604 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 P799-0604 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P799-0604?
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What is the minimum amount of P799-0604 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P799-0604
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P799-0604
  • 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 P799-0604 available by request