4489-7858 Screening compound: 2-{[2-({[(4-fluoro-3-nitrophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]carbamoyl}benzoic acid

4489-7858 Screening compound: 2-{[2-({[(4-fluoro-3-nitrophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]carbamoyl}benzoic acid
4489-7858 Screening compound: 2-{[2-({[(4-fluoro-3-nitrophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]carbamoyl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4489-7858
2-{[2-({[(4-fluoro-3-nitrophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]carbamoyl}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

4489-7858

Molecular Formula

C23H15FN4O6S2 (C23 H15 FN4 O6 S2)

Compound Name

2-{[2-({[(4-fluoro-3-nitrophenyl)carbamoyl]methyl}sulfanyl)-1,3-benzothiazol-6-yl]carbamoyl}benzoic acid

IUPAC name

2-{[2-({[(4-fluoro-3-nitrophenyl)carbamoyl]methyl}sulfanyl)-13-benzothiazol-6-yl]carbamoyl}benzoic acid

SMILES

[O-][N+](c(cc(cc1)NC(CSc2nc(ccc(NC(c(cccc3)c3C(O)=O)=O)c3)c3s2)=O)c1F)=O

InChI

InChI=1S/C23H15FN4O6S2/c24-16-7-5-12(9-18(16)28(33)34)25-20(29)11-35-23-27-17-8-6-13(10-19(17)36-23)26-21(30)14-3-1-2-4-15(14)22(31)32/h1-10H,11H2,(H,25,29)(H,26,30)(H,31,32)

InChI Key

DNWVUOBSJGOHTB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01908446

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

526.53

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.353

Distribution Coefficient, logD

-0.090

Water Solubility, LogSw

-4.30

Polar Surface Area

116.778

Acid Dissociation Constant (pKa)

2.96

Base Dissociation Constant (pKb)

-1.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.30

4489-7858 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 4489-7858 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4489-7858?
Check Price and Availability of 4489-7858, 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 4489-7858 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4489-7858
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4489-7858
  • 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 4489-7858 available by request