S517-0578 Screening compound: 1-{4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidino}-2-phenoxy-1-propanone

S517-0578 Screening compound: 1-{4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidino}-2-phenoxy-1-propanone
S517-0578 Screening compound: 1-{4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidino}-2-phenoxy-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S517-0578
1-{4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidino}-2-phenoxy-1-propanone

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

S517-0578

Molecular Formula

C20H28N4O2 (C20 H28 N4 O2)

Compound Name

1-{4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidino}-2-phenoxy-1-propanone

IUPAC name

2-phenoxy-1-(4-{[4-(propan-2-yl)-4H-124-triazol-3-yl]methyl}piperidin-1-yl)propan-1-one

SMILES

CC(C)n1c(CC(CC2)CCN2C(C(C)Oc2ccccc2)=O)nnc1

InChI

InChI=1S/C20H28N4O2/c1-15(2)24-14-21-22-19(24)13-17-9-11-23(12-10-17)20(25)16(3)26-18-7-5-4-6-8-18/h4-8,14-17H,9-13H2,1-3H3/t16-/m0/s1

InChI Key

YOOWUCFEUCHPMX-INIZCTEOSA-N

MDL Number (MFCD)

MFCD29014554

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.693

Distribution Coefficient, logD

2.680

Water Solubility, LogSw

-2.83

Polar Surface Area

49.799

Acid Dissociation Constant (pKa)

18.76

Base Dissociation Constant (pKb)

5.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

S517-0578 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

Immunological Library (6760 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • GPCR
  • Others
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S517-0578 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S517-0578?
Check Price and Availability of S517-0578, 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 S517-0578 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S517-0578
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S517-0578
  • 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 S517-0578 available by request