4116-0093 Screening compound: 2-ethoxy-4-{1-ethyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinolin-5-yl}phenol

4116-0093 Screening compound: 2-ethoxy-4-{1-ethyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinolin-5-yl}phenol
4116-0093 Screening compound: 2-ethoxy-4-{1-ethyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinolin-5-yl}phenol alternative view

Chemical Structure Depiction of ChemDiv screening compound 4116-0093
2-ethoxy-4-{1-ethyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinolin-5-yl}phenol

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

4116-0093

Molecular Formula

C28H27N3O4 (C28 H27 N3 O4)

Compound Name

2-ethoxy-4-{1-ethyl-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinolin-5-yl}phenol

IUPAC name

2-ethoxy-4-{1-ethyl-78-dimethoxy-3-phenyl-3H-pyrazolo[34-c]isoquinolin-5-yl}phenol

SMILES

CCc(c(c1c2)c3nc(-c(cc4)cc(OCC)c4O)c1cc(OC)c2OC)nn3-c1ccccc1

InChI

InChI=1S/C28H27N3O4/c1-5-21-26-19-15-24(33-3)25(34-4)16-20(19)27(17-12-13-22(32)23(14-17)35-6-2)29-28(26)31(30-21)18-10-8-7-9-11-18/h7-16,32H,5-6H2,1-4H3

InChI Key

UZYKOHRWQAATGI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01850539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.364

Distribution Coefficient, logD

5.329

Water Solubility, LogSw

-5.60

Polar Surface Area

63.569

Acid Dissociation Constant (pKa)

9.27

Base Dissociation Constant (pKb)

6.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

4116-0093 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4116-0093 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4116-0093?
Check Price and Availability of 4116-0093, 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 4116-0093 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4116-0093
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4116-0093
  • 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 4116-0093 available by request