4533-0254 Screening compound: 2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic acid

4533-0254 Screening compound: 2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic acid
4533-0254 Screening compound: 2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4533-0254
2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic 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

4533-0254

Molecular Formula

C18H18N2O6 (C18 H18 N2 O6)

Compound Name

2-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic acid

IUPAC name

2-{[(22-dimethyl-46-dioxo-13-dioxan-5-ylidene)methyl]amino}-3-(1H-indol-3-yl)propanoic acid

SMILES

CC(C)(OC(C1=CNC(Cc2c[nH]c3c2cccc3)C(O)=O)=O)OC1=O

InChI

InChI=1S/C18H18N2O6/c1-18(2)25-16(23)12(17(24)26-18)9-20-14(15(21)22)7-10-8-19-13-6-4-3-5-11(10)13/h3-6,8-9,14,19-20H,7H2,1-2H3,(H,21,22)/t14-/m0/s1

InChI Key

JSARFABLBROKSR-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD03084545

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.35

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.640

Distribution Coefficient, logD

-2.094

Water Solubility, LogSw

-1.79

Polar Surface Area

92.277

Acid Dissociation Constant (pKa)

4.67

Base Dissociation Constant (pKb)

3.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

4533-0254 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

Receptor-type Protein Tyrosine Phosphatases Library (3746 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Nervous system
  • Female
  • Metabolic
  • Endocrine
Targets:
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4533-0254 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4533-0254?
Check Price and Availability of 4533-0254, 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 4533-0254 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4533-0254
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4533-0254
  • 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 4533-0254 available by request