4533-0007 Screening compound: 4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid

4533-0007 Screening compound: 4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid
4533-0007 Screening compound: 4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4533-0007
4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}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

4533-0007

Molecular Formula

C16H17NO4 (C16 H17 NO4)

Compound Name

4-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}benzoic acid

IUPAC name

4-{[(44-dimethyl-26-dioxocyclohexylidene)methyl]amino}benzoic acid

SMILES

CC(C)(CC(C1=CNc(cc2)ccc2C(O)=O)=O)CC1=O

InChI

InChI=1S/C16H17NO4/c1-16(2)7-13(18)12(14(19)8-16)9-17-11-5-3-10(4-6-11)15(20)21/h3-6,9,17H,7-8H2,1-2H3,(H,20,21)

InChI Key

MVRIALDRRVCPHV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00168636

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

287.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.433

Distribution Coefficient, logD

0.038

Water Solubility, LogSw

-2.71

Polar Surface Area

66.664

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

2.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.30

4533-0007 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 4533-0007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4533-0007?
Check Price and Availability of 4533-0007, 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 4533-0007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4533-0007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4533-0007
  • 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 4533-0007 available by request