S454-0035 Screening compound: 1-(3-chloro-4-fluorobenzoyl)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine

S454-0035 Screening compound: 1-(3-chloro-4-fluorobenzoyl)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
S454-0035 Screening compound: 1-(3-chloro-4-fluorobenzoyl)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S454-0035
1-(3-chloro-4-fluorobenzoyl)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]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

S454-0035

Molecular Formula

C17H16ClFN6O2 (C17 H16 ClFN6 O2)

Compound Name

1-(3-chloro-4-fluorobenzoyl)-4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine

IUPAC name

1-(3-chloro-4-fluorobenzoyl)-4-[4-(3-methyl-124-oxadiazol-5-yl)-1H-123-triazol-1-yl]piperidine

SMILES

Cc1noc(-c2cn(C(CC3)CCN3C(c(cc3)cc(Cl)c3F)=O)nn2)n1

InChI

InChI=1S/C17H16ClFN6O2/c1-10-20-16(27-22-10)15-9-25(23-21-15)12-4-6-24(7-5-12)17(26)11-2-3-14(19)13(18)8-11/h2-3,8-9,12H,4-7H2,1H3

InChI Key

MABMLKCTGWWGNC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29010151

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.8

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.911

Distribution Coefficient, logD

1.911

Water Solubility, LogSw

-2.89

Polar Surface Area

74.183

Acid Dissociation Constant (pKa)

24.02

Base Dissociation Constant (pKb)

1.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

S454-0035 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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:
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Targets:
  • Others

References: we are preparing a list of scientific research reports with S454-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S454-0035?
Check Price and Availability of S454-0035, 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 S454-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S454-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S454-0035
  • 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 S454-0035 available by request