8017-3905 Screening compound: 3-{[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazole

8017-3905 Screening compound: 3-{[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazole
8017-3905 Screening compound: 3-{[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-3905
3-{[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazole

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

8017-3905

Molecular Formula

C22H22N4OS2 (C22 H22 N4 OS2)

Compound Name

3-{[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-phenyl-4H-1,2,4-triazole

IUPAC name

3-{[(2-cyclohexyl-13-thiazol-4-yl)methyl]sulfanyl}-5-(furan-2-yl)-4-phenyl-4H-124-triazole

SMILES

C(c1csc(C2CCCCC2)n1)Sc1nnc(-c2ccco2)n1-c1ccccc1

InChI

InChI=1S/C22H22N4OS2/c1-3-8-16(9-4-1)21-23-17(14-28-21)15-29-22-25-24-20(19-12-7-13-27-19)26(22)18-10-5-2-6-11-18/h2,5-7,10-14,16H,1,3-4,8-9,15H2

InChI Key

WAACTSHGSOWSDM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06016445

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.613

Distribution Coefficient, logD

5.613

Water Solubility, LogSw

-5.73

Polar Surface Area

43.712

Acid Dissociation Constant (pKa)

26.68

Base Dissociation Constant (pKb)

3.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

8017-3905 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Antiviral
  • Infections
  • Immune system
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8017-3905 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-3905?
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What is the minimum amount of 8017-3905 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-3905
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-3905
  • 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 8017-3905 available by request