S586-0187 Screening compound: 3-(5-{[5-methoxy-1-(propan-2-yl)-1H-indol-3-yl]methyl}-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

S586-0187 Screening compound: 3-(5-{[5-methoxy-1-(propan-2-yl)-1H-indol-3-yl]methyl}-4H,5H,6H,7H-[1,2,3]triazolo[1,5-a]pyrazin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
S586-0187 Screening compound: 3-(5-{[5-methoxy-1-(propan-2-yl)-1H-indol-3-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 S586-0187
3-(5-{[5-methoxy-1-(propan-2-yl)-1H-indol-3-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

S586-0187

Molecular Formula

C25H34N6O2 (C25 H34 N6 O2)

Compound Name

3-(5-{[5-methoxy-1-(propan-2-yl)-1H-indol-3-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-{[5-methoxy-1-(propan-2-yl)-1H-indol-3-yl]methyl}-4H5H6H7H-[123]triazolo[15-a]pyrazin-3-yl)-1-(pyrrolidin-1-yl)propan-1-one

SMILES

CC(C)n1c(ccc(OC)c2)c2c(CN2Cc3c(CCC(N4CCCC4)=O)nnn3CC2)c1

InChI

InChI=1S/C25H34N6O2/c1-18(2)30-16-19(21-14-20(33-3)6-8-23(21)30)15-28-12-13-31-24(17-28)22(26-27-31)7-9-25(32)29-10-4-5-11-29/h6,8,14,16,18H,4-5,7,9-13,15,17H2,1-3H3

InChI Key

KHGUSSNDMPVUHK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31974640

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.384

Distribution Coefficient, logD

-1.665

Water Solubility, LogSw

-2.59

Polar Surface Area

57.541

Acid Dissociation Constant (pKa)

22.17

Base Dissociation Constant (pKb)

11.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

56.00

S586-0187 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)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S586-0187 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S586-0187?
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What is the minimum amount of S586-0187 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S586-0187
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S586-0187
  • 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 S586-0187 available by request