S457-0116 Screening compound: 1-(3,4-dimethylbenzoyl)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine

S457-0116 Screening compound: 1-(3,4-dimethylbenzoyl)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]piperidine
S457-0116 Screening compound: 1-(3,4-dimethylbenzoyl)-3-[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 S457-0116
1-(3,4-dimethylbenzoyl)-3-[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

S457-0116

Molecular Formula

C19H22N6O2 (C19 H22 N6 O2)

Compound Name

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

IUPAC name

1-(34-dimethylbenzoyl)-3-[4-(3-methyl-124-oxadiazol-5-yl)-1H-123-triazol-1-yl]piperidine

SMILES

Cc1noc(-c2cn(C(CCC3)CN3C(c3cc(C)c(C)cc3)=O)nn2)n1

InChI

InChI=1S/C19H22N6O2/c1-12-6-7-15(9-13(12)2)19(26)24-8-4-5-16(10-24)25-11-17(21-23-25)18-20-14(3)22-27-18/h6-7,9,11,16H,4-5,8,10H2,1-3H3/t16-/m0/s1

InChI Key

CVDMYHWOCCOMGN-INIZCTEOSA-N

MDL Number (MFCD)

MFCD29010477

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.42

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

2.065

Distribution Coefficient, logD

2.065

Water Solubility, LogSw

-2.35

Polar Surface Area

74.116

Acid Dissociation Constant (pKa)

23.22

Base Dissociation Constant (pKb)

1.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

S457-0116 in Drug Discovery

Included in Screening Libraries

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)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S457-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S457-0116?
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What is the minimum amount of S457-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S457-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S457-0116
  • 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 S457-0116 available by request