S517-0013 Screening compound: 1-(2-methoxybenzoyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

S517-0013 Screening compound: 1-(2-methoxybenzoyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
S517-0013 Screening compound: 1-(2-methoxybenzoyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S517-0013
1-(2-methoxybenzoyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

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

S517-0013

Molecular Formula

C17H22N4O2 (C17 H22 N4 O2)

Compound Name

1-(2-methoxybenzoyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

IUPAC name

1-(2-methoxybenzoyl)-4-[(4-methyl-4H-124-triazol-3-yl)methyl]piperidine

SMILES

Cn1c(CC(CC2)CCN2C(c(cccc2)c2OC)=O)nnc1

InChI

InChI=1S/C17H22N4O2/c1-20-12-18-19-16(20)11-13-7-9-21(10-8-13)17(22)14-5-3-4-6-15(14)23-2/h3-6,12-13H,7-11H2,1-2H3

InChI Key

SDOGHXUBCNFVBH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32224736

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

314.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.269

Distribution Coefficient, logD

1.268

Water Solubility, LogSw

-2.05

Polar Surface Area

50.405

Acid Dissociation Constant (pKa)

23.48

Base Dissociation Constant (pKb)

4.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.06

S517-0013 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

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

Proline Kinase Library (2105 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cancer
  • Digestive system
  • Nervous system
  • Male
  • Female
  • Endocrine
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Kinases
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S517-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S517-0013?
Check Price and Availability of S517-0013, 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 S517-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S517-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S517-0013
  • 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 S517-0013 available by request