S383-1785 Screening compound: 4-(4-{4-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile

S383-1785 Screening compound: 4-(4-{4-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile
S383-1785 Screening compound: 4-(4-{4-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S383-1785
4-(4-{4-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)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

S383-1785

Molecular Formula

C23H23N5O3 (C23 H23 N5 O3)

Compound Name

4-(4-{4-[(4-methoxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)benzonitrile

IUPAC name

4-(4-{4-[(4-methoxyphenyl)methyl]-5-oxo-45-dihydro-1H-124-triazol-3-yl}piperidine-1-carbonyl)benzonitrile

SMILES

COc1ccc(CN(C(C(CC2)CCN2C(c(cc2)ccc2C#N)=O)=NN2)C2=O)cc1

InChI

InChI=1S/C23H23N5O3/c1-31-20-8-4-17(5-9-20)15-28-21(25-26-23(28)30)18-10-12-27(13-11-18)22(29)19-6-2-16(14-24)3-7-19/h2-9,18H,10-13,15H2,1H3,(H,26,30)

InChI Key

MDLQDWBCRRSDQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29010216

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.920

Distribution Coefficient, logD

2.920

Water Solubility, LogSw

-3.13

Polar Surface Area

81.996

Acid Dissociation Constant (pKa)

10.32

Base Dissociation Constant (pKb)

3.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.40

S383-1785 in Drug Discovery

Included in Screening Libraries

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S383-1785 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S383-1785?
Check Price and Availability of S383-1785, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S383-1785 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S383-1785
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S383-1785
  • 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 S383-1785 available by request