S586-0139 Screening compound: 3-{5-[(1H-indol-4-yl)methyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

S586-0139 Screening compound: 3-{5-[(1H-indol-4-yl)methyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one
S586-0139 Screening compound: 3-{5-[(1H-indol-4-yl)methyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S586-0139
3-{5-[(1H-indol-4-yl)methyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-3-yl}-1-(pyrrolidin-1-yl)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

S586-0139

Molecular Formula

C21H26N6O (C21 H26 N6 O)

Compound Name

3-{5-[(1H-indol-4-yl)methyl]-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

IUPAC name

3-{5-[(1H-indol-4-yl)methyl]-4H5H6H7H-[123]triazolo[15-a]pyrazin-3-yl}-1-(pyrrolidin-1-yl)propan-1-one

SMILES

O=C(CCc1c(CN(Cc2c(cc[nH]3)c3ccc2)CC2)n2nn1)N1CCCC1

InChI

InChI=1S/C21H26N6O/c28-21(26-10-1-2-11-26)7-6-19-20-15-25(12-13-27(20)24-23-19)14-16-4-3-5-18-17(16)8-9-22-18/h3-5,8-9,22H,1-2,6-7,10-15H2

InChI Key

XZIQSGGAORUTQE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31989990

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.432

Distribution Coefficient, logD

1.092

Water Solubility, LogSw

-2.08

Polar Surface Area

56.983

Acid Dissociation Constant (pKa)

18.10

Base Dissociation Constant (pKb)

7.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.62

S586-0139 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)

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 S586-0139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S586-0139?
Check Price and Availability of S586-0139, 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 S586-0139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S586-0139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S586-0139
  • 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 S586-0139 available by request