C531-0491 Screening compound: 4-BENZYL-N6-(4-BROMO-2-FLUOROPHENYL)-1

C531-0491 Screening compound: 4-BENZYL-N6-(4-BROMO-2-FLUOROPHENYL)-1
C531-0491 Screening compound: 4-BENZYL-N6-(4-BROMO-2-FLUOROPHENYL)-1 alternative view

Chemical Structure Depiction of ChemDiv screening compound C531-0491
4-BENZYL-N6-(4-BROMO-2-FLUOROPHENYL)-1

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

C531-0491

Molecular Formula

C22H16BrFN2O3S (C22 H16 BrFN2 O3 S)

Compound Name

4-BENZYL-N6-(4-BROMO-2-FLUOROPHENYL)-1

IUPAC name

n/a

SMILES

O=C(c(cc1)cc(N(Cc2ccccc2)C(C2)=O)c1S2=O)Nc(ccc(Br)c1)c1F

InChI

InChI=1S/C22H18BrFN2O3S/c23-16-7-8-18(17(24)11-16)25-22(28)15-6-9-20-19(10-15)26(21(27)13-30(20)29)12-14-4-2-1-3-5-14/h1-11H,12-13,30H2,(H,25,28)

InChI Key

SPZMKDGRBATAAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14768099

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.136

Distribution Coefficient, logD

4.075

Water Solubility, LogSw

-4.36

Polar Surface Area

53.169

Acid Dissociation Constant (pKa)

8.22

Base Dissociation Constant (pKb)

-3.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

3.00

C531-0491 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral HBV Library (10007 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:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C531-0491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C531-0491?
Check Price and Availability of C531-0491, 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 C531-0491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C531-0491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C531-0491
  • 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 C531-0491 available by request