S460-0749 Screening compound: 5-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}-3-(propan-2-yl)-1,2,4-oxadiazole

S460-0749 Screening compound: 5-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazol-4-yl}-3-(propan-2-yl)-1,2,4-oxadiazole
S460-0749 Screening compound: 5-{1-[1-(2H-1,3-benzodioxole-5-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 S460-0749
5-{1-[1-(2H-1,3-benzodioxole-5-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

S460-0749

Molecular Formula

C19H20N6O4 (C19 H20 N6 O4)

Compound Name

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

IUPAC name

5-{1-[1-(2H-13-benzodioxole-5-carbonyl)pyrrolidin-3-yl]-1H-123-triazol-4-yl}-3-(propan-2-yl)-124-oxadiazole

SMILES

CC(C)c1noc(-c2cn(C(CC3)CN3C(c(cc3)cc4c3OCO4)=O)nn2)n1

InChI

InChI=1S/C19H20N6O4/c1-11(2)17-20-18(29-22-17)14-9-25(23-21-14)13-5-6-24(8-13)19(26)12-3-4-15-16(7-12)28-10-27-15/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3/t13-/m1/s1

InChI Key

RZMVBVXYSJJKCS-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD28995510

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

396.41

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.015

Distribution Coefficient, logD

2.015

Water Solubility, LogSw

-2.41

Polar Surface Area

91.985

Acid Dissociation Constant (pKa)

23.51

Base Dissociation Constant (pKb)

1.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

S460-0749 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S460-0749 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S460-0749?
Check Price and Availability of S460-0749, 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 S460-0749 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S460-0749
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S460-0749
  • 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 S460-0749 available by request