S460-0812 Screening compound: 5-{1-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

S460-0812 Screening compound: 5-{1-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
S460-0812 Screening compound: 5-{1-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}-3-(propan-2-yl)-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S460-0812
5-{1-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

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

S460-0812

Molecular Formula

C16H17ClN6O2S (C16 H17 ClN6 O2 S)

Compound Name

5-{1-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

IUPAC name

5-{1-[1-(5-chlorothiophene-2-carbonyl)pyrrolidin-3-yl]-1H-123-triazol-4-yl}-3-(propan-2-yl)-124-oxadiazole

SMILES

CC(C)c1noc(-c2cn(C(CC3)CN3C(c(s3)ccc3Cl)=O)nn2)n1

InChI

InChI=1S/C16H17ClN6O2S/c1-9(2)14-18-15(25-20-14)11-8-23(21-19-11)10-5-6-22(7-10)16(24)12-3-4-13(17)26-12/h3-4,8-10H,5-7H2,1-2H3/t10-/m1/s1

InChI Key

MMYBKVJDHFFJBV-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD29010711

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.87

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.060

Distribution Coefficient, logD

3.060

Water Solubility, LogSw

-3.32

Polar Surface Area

75.888

Acid Dissociation Constant (pKa)

23.59

Base Dissociation Constant (pKb)

1.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.80

S460-0812 in Drug Discovery

Included in Screening Libraries

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

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S460-0812 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S460-0812?
Check Price and Availability of S460-0812, 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 S460-0812 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S460-0812
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S460-0812
  • 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 S460-0812 available by request