P585-2136 Screening compound: 3-{[4-(4-methylphenyl)-1,1-dioxo-3,4-dihydro-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazin-2(1H)-yl]methyl}benzonitrile

P585-2136 Screening compound: 3-{[4-(4-methylphenyl)-1,1-dioxo-3,4-dihydro-1lambda~6~-pyrido[2,3-e][1,2,4]thiadiazin-2(1H)-yl]methyl}benzonitrile
P585-2136 Screening compound: 3-{[4-(4-methylphenyl)-1,1-dioxo-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 P585-2136
3-{[4-(4-methylphenyl)-1,1-dioxo-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

P585-2136

Molecular Formula

C21H18N4O2S (C21 H18 N4 O2 S)

Compound Name

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

IUPAC name

3-{[4-(4-methylphenyl)-11-dioxo-2H3H4H-1lambda6-pyrido[23-e][124]thiadiazin-2-yl]methyl}benzonitrile

SMILES

Cc(cc1)ccc1N(CN1Cc2cc(C#N)ccc2)c(nccc2)c2S1(=O)=O

InChI

InChI=1S/C21H18N4O2S/c1-16-7-9-19(10-8-16)25-15-24(14-18-5-2-4-17(12-18)13-22)28(26,27)20-6-3-11-23-21(20)25/h2-12H,14-15H2,1H3

InChI Key

IPUOOVJOAOWEOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD22596901

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.769

Distribution Coefficient, logD

3.769

Water Solubility, LogSw

-3.85

Polar Surface Area

61.872

Acid Dissociation Constant (pKa)

23.18

Base Dissociation Constant (pKb)

-2.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

P585-2136 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

Antiparasite Library (23996 compounds)

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

RAR (Nuclear receptors) Ligands Library (6524 compounds)

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Infections
  • Immune system
  • animal
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic
  • Receptor's ligands
Agro:
  • Agro
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with P585-2136 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P585-2136?
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What is the minimum amount of P585-2136 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P585-2136
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P585-2136
  • 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 P585-2136 available by request