S564-0554 Screening compound: 1-{4-[(5-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-(4-methoxyphenyl)propan-1-one

S564-0554 Screening compound: 1-{4-[(5-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-(4-methoxyphenyl)propan-1-one
S564-0554 Screening compound: 1-{4-[(5-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-(4-methoxyphenyl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S564-0554
1-{4-[(5-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-(4-methoxyphenyl)propan-1-one

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

S564-0554

Molecular Formula

C21H28N4O2 (C21 H28 N4 O2)

Compound Name

1-{4-[(5-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}-3-(4-methoxyphenyl)propan-1-one

IUPAC name

1-{4-[(5-cyclopropyl-4H-124-triazol-3-yl)methyl]piperidin-1-yl}-3-(4-methoxyphenyl)propan-1-one

SMILES

COc1ccc(CCC(N2CCC(Cc3nnc(C4CC4)[nH]3)CC2)=O)cc1

InChI

InChI=1S/C21H28N4O2/c1-27-18-7-2-15(3-8-18)4-9-20(26)25-12-10-16(11-13-25)14-19-22-21(24-23-19)17-5-6-17/h2-3,7-8,16-17H,4-6,9-14H2,1H3,(H,22,23,24)

InChI Key

ZOSKGMJYDRCAQI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29014771

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.941

Distribution Coefficient, logD

2.938

Water Solubility, LogSw

-3.31

Polar Surface Area

58.930

Acid Dissociation Constant (pKa)

8.18

Base Dissociation Constant (pKb)

7.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.10

S564-0554 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 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
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • GPCR
  • Others
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S564-0554 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S564-0554?
Check Price and Availability of S564-0554, 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 S564-0554 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S564-0554
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S564-0554
  • 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 S564-0554 available by request