N081-0781 Screening compound: 3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-[(4-methylphenyl)methyl]propanoic acid

N081-0781 Screening compound: 3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-[(4-methylphenyl)methyl]propanoic acid
N081-0781 Screening compound: 3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-[(4-methylphenyl)methyl]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound N081-0781
3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-[(4-methylphenyl)methyl]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

N081-0781

Molecular Formula

C21H23NO5 (C21 H23 NO5)

Compound Name

3-{[2-(2H-1,3-benzodioxol-5-yl)ethyl]carbamoyl}-2-[(4-methylphenyl)methyl]propanoic acid

IUPAC name

3-{[2-(2H-13-benzodioxol-5-yl)ethyl]carbamoyl}-2-[(4-methylphenyl)methyl]propanoic acid

SMILES

Cc1ccc(CC(CC(NCCc(cc2)cc3c2OCO3)=O)C(O)=O)cc1

InChI

InChI=1S/C21H23NO5/c1-14-2-4-15(5-3-14)10-17(21(24)25)12-20(23)22-9-8-16-6-7-18-19(11-16)27-13-26-18/h2-7,11,17H,8-10,12-13H2,1H3,(H,22,23)(H,24,25)/t17-/m1/s1

InChI Key

WFDVRQOVLBEPIS-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD01933198

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

369.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.527

Distribution Coefficient, logD

-0.127

Water Solubility, LogSw

-2.70

Polar Surface Area

69.803

Acid Dissociation Constant (pKa)

4.75

Base Dissociation Constant (pKb)

-0.10

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

N081-0781 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with N081-0781 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound N081-0781?
Check Price and Availability of N081-0781, 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 N081-0781 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for N081-0781
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for N081-0781
  • 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 N081-0781 available by request