1586-0034 Screening compound: 3-(2-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazol-1-yl)propanoic acid

1586-0034 Screening compound: 3-(2-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazol-1-yl)propanoic acid
1586-0034 Screening compound: 3-(2-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazol-1-yl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 1586-0034
3-(2-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazol-1-yl)propanoic acid

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

1586-0034

Molecular Formula

C19H20N2O3S (C19 H20 N2 O3 S)

Compound Name

3-(2-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazol-1-yl)propanoic acid

IUPAC name

3-(2-{[2-(4-methylphenoxy)ethyl]sulfanyl}-1H-13-benzodiazol-1-yl)propanoic acid

SMILES

Cc(cc1)ccc1OCCSc1nc(cccc2)c2n1CCC(O)=O

InChI

InChI=1S/C19H20N2O3S/c1-14-6-8-15(9-7-14)24-12-13-25-19-20-16-4-2-3-5-17(16)21(19)11-10-18(22)23/h2-9H,10-13H2,1H3,(H,22,23)

InChI Key

DGTDOKZHSGHCRP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00981602

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.397

Distribution Coefficient, logD

0.590

Water Solubility, LogSw

-3.44

Polar Surface Area

46.529

Acid Dissociation Constant (pKa)

4.59

Base Dissociation Constant (pKb)

3.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.30

1586-0034 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CNS Annotated Library (688 compounds)

Human GPCR Annotated Library (5539 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 1586-0034 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1586-0034?
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What is the minimum amount of 1586-0034 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1586-0034
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1586-0034
  • 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 1586-0034 available by request