1349-0007 Screening compound: 3-{2-[(2-phenoxyethyl)sulfanyl]-1H-1,3-benzodiazol-1-yl}propanoic acid

1349-0007 Screening compound: 3-{2-[(2-phenoxyethyl)sulfanyl]-1H-1,3-benzodiazol-1-yl}propanoic acid
1349-0007 Screening compound: 3-{2-[(2-phenoxyethyl)sulfanyl]-1H-1,3-benzodiazol-1-yl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 1349-0007
3-{2-[(2-phenoxyethyl)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

1349-0007

Molecular Formula

C18H18N2O3S (C18 H18 N2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

OC(CCn1c(SCCOc2ccccc2)nc2c1cccc2)=O

InChI

InChI=1S/C18H18N2O3S/c21-17(22)10-11-20-16-9-5-4-8-15(16)19-18(20)24-13-12-23-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,21,22)

InChI Key

PHAJRNLHWLJQLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00809687

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.42

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

2.945

Distribution Coefficient, logD

0.138

Water Solubility, LogSw

-3.28

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

22.20

1349-0007 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS Annotated Library (688 compounds)

CNS targets activity set (6557 compounds)

Cardiovascular Library (22201 compounds)

Human GPCR Annotated Library (5539 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cardiovascular

References: we are preparing a list of scientific research reports with 1349-0007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1349-0007?
Check Price and Availability of 1349-0007, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 1349-0007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1349-0007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1349-0007
  • 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 1349-0007 available by request