D058-0186 Screening compound: 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid

D058-0186 Screening compound: 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid
D058-0186 Screening compound: 2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D058-0186
2-(1,3-benzoxazol-2-ylsulfanyl)butanoic 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

D058-0186

Molecular Formula

C11H11NO3S (C11 H11 NO3 S)

Compound Name

2-(1,3-benzoxazol-2-ylsulfanyl)butanoic acid

IUPAC name

2-(13-benzoxazol-2-ylsulfanyl)butanoic acid

SMILES

CCC(C(O)=O)Sc1nc(cccc2)c2o1

InChI

InChI=1S/C11H11NO3S/c1-2-9(10(13)14)16-11-12-7-5-3-4-6-8(7)15-11/h3-6,9H,2H2,1H3,(H,13,14)/t9-/m0/s1

InChI Key

TYFJBPZESNTBKK-VIFPVBQESA-N

MDL Number (MFCD)

MFCD01627693

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

237.28

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.806

Distribution Coefficient, logD

-0.370

Water Solubility, LogSw

-3.02

Polar Surface Area

45.310

Acid Dissociation Constant (pKa)

4.22

Base Dissociation Constant (pKb)

-1.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

D058-0186 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

STING Agonist Library (5895 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Others
  • Phosphatases

References: we are preparing a list of scientific research reports with D058-0186 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D058-0186?
Check Price and Availability of D058-0186, 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 D058-0186 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D058-0186
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D058-0186
  • 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 D058-0186 available by request