8016-4406 Screening compound: 4-(3-bromo-4-methylanilino)-4-oxo-2-(1-phenylethyl)butanoic acid

8016-4406 Screening compound: 4-(3-bromo-4-methylanilino)-4-oxo-2-(1-phenylethyl)butanoic acid
8016-4406 Screening compound: 4-(3-bromo-4-methylanilino)-4-oxo-2-(1-phenylethyl)butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-4406
4-(3-bromo-4-methylanilino)-4-oxo-2-(1-phenylethyl)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

8016-4406

Molecular Formula

C19H20BrNO3 (C19 H20 BrNO3)

Compound Name

4-(3-bromo-4-methylanilino)-4-oxo-2-(1-phenylethyl)butanoic acid

IUPAC name

2-{[(3-bromo-4-methylphenyl)carbamoyl]methyl}-3-phenylbutanoic acid

SMILES

CC(C(CC(Nc1cc(Br)c(C)cc1)=O)C(O)=O)c1ccccc1

InChI

InChI=1S/C19H20BrNO3/c1-12-8-9-15(10-17(12)20)21-18(22)11-16(19(23)24)13(2)14-6-4-3-5-7-14/h3-10,13,16H,11H2,1-2H3,(H,21,22)(H,23,24)

InChI Key

NSJSFJIQHVKZSR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05856408

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.28

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.882

Distribution Coefficient, logD

1.258

Water Solubility, LogSw

-4.02

Polar Surface Area

51.524

Acid Dissociation Constant (pKa)

4.78

Base Dissociation Constant (pKb)

0.60

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.32

8016-4406 in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8016-4406 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-4406?
Check Price and Availability of 8016-4406, 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 8016-4406 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-4406
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-4406
  • 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 8016-4406 available by request