8012-4525 Screening compound: methyl 2-[4-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)phenoxy]acetate

8012-4525 Screening compound: methyl 2-[4-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)phenoxy]acetate
8012-4525 Screening compound: methyl 2-[4-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)phenoxy]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4525
methyl 2-[4-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)phenoxy]acetate

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

8012-4525

Molecular Formula

C24H20ClN3O3S (C24 H20 ClN3 O3 S)

Compound Name

methyl 2-[4-({[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)phenoxy]acetate

IUPAC name

methyl 2-[4-({[5-(4-chlorophenyl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}methyl)phenoxy]acetate

SMILES

COC(COc1ccc(CSc2nnc(-c(cc3)ccc3Cl)n2-c2ccccc2)cc1)=O

InChI

InChI=1S/C24H20ClN3O3S/c1-30-22(29)15-31-21-13-7-17(8-14-21)16-32-24-27-26-23(18-9-11-19(25)12-10-18)28(24)20-5-3-2-4-6-20/h2-14H,15-16H2,1H3

InChI Key

GRXKLVJEWWYKRI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01809862

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.835

Distribution Coefficient, logD

4.835

Water Solubility, LogSw

-4.96

Polar Surface Area

52.791

Acid Dissociation Constant (pKa)

24.27

Base Dissociation Constant (pKb)

1.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8012-4525 in Drug Discovery

Included in Screening Libraries

Proline Kinase Library (2105 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Nervous system
  • Male
  • Female
  • Endocrine
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8012-4525 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4525?
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What is the minimum amount of 8012-4525 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4525
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4525
  • 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 8012-4525 available by request