5325-0568 Screening compound: methyl 4-[2-hydroxy-3-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)propoxy]benzoate

5325-0568 Screening compound: methyl 4-[2-hydroxy-3-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)propoxy]benzoate
5325-0568 Screening compound: methyl 4-[2-hydroxy-3-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)propoxy]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5325-0568
methyl 4-[2-hydroxy-3-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)propoxy]benzoate

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

5325-0568

Molecular Formula

C18H17NO7S (C18 H17 NO7 S)

Compound Name

methyl 4-[2-hydroxy-3-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)propoxy]benzoate

IUPAC name

methyl 4-[2-hydroxy-3-(113-trioxo-23-dihydro-1lambda62-benzothiazol-2-yl)propoxy]benzoate

SMILES

COC(c(cc1)ccc1OCC(CN(C(c1c2cccc1)=O)S2(=O)=O)O)=O

InChI

InChI=1S/C18H17NO7S/c1-25-18(22)12-6-8-14(9-7-12)26-11-13(20)10-19-17(21)15-4-2-3-5-16(15)27(19,23)24/h2-9,13,20H,10-11H2,1H3/t13-/m0/s1

InChI Key

HICLWLHUSAWEHO-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD02083691

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

391.4

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.706

Distribution Coefficient, logD

1.706

Water Solubility, LogSw

-2.58

Polar Surface Area

90.476

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

-17.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.22

5325-0568 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 5325-0568 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5325-0568?
Check Price and Availability of 5325-0568, 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 5325-0568 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5325-0568
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5325-0568
  • 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 5325-0568 available by request