E679-0416 Screening compound: 3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-1-(2-methylphenyl)-1-propylurea

E679-0416 Screening compound: 3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-1-(2-methylphenyl)-1-propylurea
E679-0416 Screening compound: 3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-1-(2-methylphenyl)-1-propylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound E679-0416
3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-1-(2-methylphenyl)-1-propylurea

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

E679-0416

Molecular Formula

C21H23N3O2 (C21 H23 N3 O2)

Compound Name

3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-1-(2-methylphenyl)-1-propylurea

IUPAC name

3-(2-methyl-1-oxo-12-dihydroisoquinolin-4-yl)-1-(2-methylphenyl)-1-propylurea

SMILES

CCCN(C(NC(c1c2cccc1)=CN(C)C2=O)=O)c1c(C)cccc1

InChI

InChI=1S/C21H23N3O2/c1-4-13-24(19-12-8-5-9-15(19)2)21(26)22-18-14-23(3)20(25)17-11-7-6-10-16(17)18/h5-12,14H,4,13H2,1-3H3,(H,22,26)

InChI Key

CYYMBIJGARXLEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14909412

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.43

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.635

Distribution Coefficient, logD

3.563

Water Solubility, LogSw

-3.85

Polar Surface Area

41.271

Acid Dissociation Constant (pKa)

8.14

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

E679-0416 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cardiovascular

References: we are preparing a list of scientific research reports with E679-0416 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E679-0416?
Check Price and Availability of E679-0416, 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 E679-0416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E679-0416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E679-0416
  • 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 E679-0416 available by request