K822-0115 Screening compound: 2-{[4-benzyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1H-indol-3-yl)ethan-1-one

K822-0115 Screening compound: 2-{[4-benzyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1H-indol-3-yl)ethan-1-one
K822-0115 Screening compound: 2-{[4-benzyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1H-indol-3-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K822-0115
2-{[4-benzyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1H-indol-3-yl)ethan-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

K822-0115

Molecular Formula

C24H19N5OS (C24 H19 N5 OS)

Compound Name

2-{[4-benzyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1H-indol-3-yl)ethan-1-one

IUPAC name

2-{[4-benzyl-5-(pyridin-3-yl)-4H-124-triazol-3-yl]sulfanyl}-1-(1H-indol-3-yl)ethan-1-one

SMILES

O=C(CSc1nnc(-c2cnccc2)n1Cc1ccccc1)c1c[nH]c2c1cccc2

InChI

InChI=1S/C24H19N5OS/c30-22(20-14-26-21-11-5-4-10-19(20)21)16-31-24-28-27-23(18-9-6-12-25-13-18)29(24)15-17-7-2-1-3-8-17/h1-14,26H,15-16H2

InChI Key

KXBOFKMGBSTLPM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03724529

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.137

Distribution Coefficient, logD

4.108

Water Solubility, LogSw

-4.17

Polar Surface Area

56.605

Acid Dissociation Constant (pKa)

16.73

Base Dissociation Constant (pKb)

6.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.30

K822-0115 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K822-0115 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K822-0115?
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What is the minimum amount of K822-0115 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K822-0115
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K822-0115
  • 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 K822-0115 available by request