4533-0013 Screening compound: 2-{[(2-amino-5-benzoylphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione

4533-0013 Screening compound: 2-{[(2-amino-5-benzoylphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
4533-0013 Screening compound: 2-{[(2-amino-5-benzoylphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 4533-0013
2-{[(2-amino-5-benzoylphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione

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

4533-0013

Molecular Formula

C22H22N2O3 (C22 H22 N2 O3)

Compound Name

2-{[(2-amino-5-benzoylphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione

IUPAC name

2-{[(2-amino-5-benzoylphenyl)amino]methylidene}-55-dimethylcyclohexane-13-dione

SMILES

CC(C)(CC(C1=CNc(cc(cc2)C(c3ccccc3)=O)c2N)=O)CC1=O

InChI

InChI=1S/C22H22N2O3/c1-22(2)11-19(25)16(20(26)12-22)13-24-18-10-15(8-9-17(18)23)21(27)14-6-4-3-5-7-14/h3-10,13,24H,11-12,23H2,1-2H3

InChI Key

NDFUUDKIAPGGDK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01242325

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.166

Distribution Coefficient, logD

2.253

Water Solubility, LogSw

-3.53

Polar Surface Area

71.121

Acid Dissociation Constant (pKa)

6.54

Base Dissociation Constant (pKb)

1.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

4533-0013 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 4533-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4533-0013?
Check Price and Availability of 4533-0013, 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 4533-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4533-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4533-0013
  • 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 4533-0013 available by request