8008-5041 Screening compound: 4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzoic acid

8008-5041 Screening compound: 4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzoic acid
8008-5041 Screening compound: 4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-5041
4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzoic 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

8008-5041

Molecular Formula

C15H11NO2S2 (C15 H11 NO2 S2)

Compound Name

4-[(1,3-benzothiazol-2-ylsulfanyl)methyl]benzoic acid

IUPAC name

4-[(13-benzothiazol-2-ylsulfanyl)methyl]benzoic acid

SMILES

OC(c1ccc(CSc2nc(cccc3)c3s2)cc1)=O

InChI

InChI=1S/C15H11NO2S2/c17-14(18)11-7-5-10(6-8-11)9-19-15-16-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,18)

InChI Key

XAZGUJUGDDLSEK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01305170

Chemical and Physical Properties

Saltdata

(C6H11)2NH

Molecular Weight

301.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.372

Distribution Coefficient, logD

1.401

Water Solubility, LogSw

-4.42

Polar Surface Area

37.456

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.70

8008-5041 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

NOTUM (Wnt signaling) Library (3881 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • Kinases
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8008-5041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-5041?
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What is the minimum amount of 8008-5041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-5041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-5041
  • 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 8008-5041 available by request