8018-0972 Screening compound: 5-{[(9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]methyl}-3-(4-methylphenyl)-1,2,4-oxadiazole

8018-0972 Screening compound: 5-{[(9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]methyl}-3-(4-methylphenyl)-1,2,4-oxadiazole
8018-0972 Screening compound: 5-{[(9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]methyl}-3-(4-methylphenyl)-1,2,4-oxadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-0972
5-{[(9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]methyl}-3-(4-methylphenyl)-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

8018-0972

Molecular Formula

C25H20N6OS (C25 H20 N6 OS)

Compound Name

5-{[(9-benzyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazol-3-yl)sulfanyl]methyl}-3-(4-methylphenyl)-1,2,4-oxadiazole

IUPAC name

7-benzyl-3-({[3-(4-methylphenyl)-124-oxadiazol-5-yl]methyl}sulfanyl)-2457-tetraazatricyclo[6.4.0.0^{26}]dodeca-1(8)35911-pentaene

SMILES

Cc(cc1)ccc1-c1noc(CSc2nnc3n2c(cccc2)c2n3Cc2ccccc2)n1

InChI

InChI=1S/C25H20N6OS/c1-17-11-13-19(14-12-17)23-26-22(32-29-23)16-33-25-28-27-24-30(15-18-7-3-2-4-8-18)20-9-5-6-10-21(20)31(24)25/h2-14H,15-16H2,1H3

InChI Key

HFCLPANSQREION-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07022541

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.940

Distribution Coefficient, logD

5.830

Water Solubility, LogSw

-5.70

Polar Surface Area

55.998

Acid Dissociation Constant (pKa)

22.72

Base Dissociation Constant (pKb)

6.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

8018-0972 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antifungal Library (16415 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8018-0972 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8018-0972 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-0972
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-0972
  • 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 8018-0972 available by request