5590-0131 Screening compound: 4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid

5590-0131 Screening compound: 4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid
5590-0131 Screening compound: 4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5590-0131
4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic 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

5590-0131

Molecular Formula

C30H33NO7 (C30 H33 NO7)

Compound Name

4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid

IUPAC name

4-[1-(34-diethoxyphenyl)-67-diethoxy-3-oxo-1234-tetrahydroisoquinolin-2-yl]benzoic acid

SMILES

CCOc(ccc(C(c(cc1OCC)c(CC2=O)cc1OCC)N2c(cc1)ccc1C(O)=O)c1)c1OCC

InChI

InChI=1S/C30H33NO7/c1-5-35-24-14-11-20(15-25(24)36-6-2)29-23-18-27(38-8-4)26(37-7-3)16-21(23)17-28(32)31(29)22-12-9-19(10-13-22)30(33)34/h9-16,18,29H,5-8,17H2,1-4H3,(H,33,34)/t29-/m0/s1

InChI Key

BKWBUUYCHYLRLF-LJAQVGFWSA-N

MDL Number (MFCD)

MFCD03661890

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.275

Distribution Coefficient, logD

1.880

Water Solubility, LogSw

-4.23

Polar Surface Area

72.567

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-5.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

5590-0131 in Drug Discovery

Included in Screening Libraries

RAR (Nuclear receptors) Ligands Library (6524 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 5590-0131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5590-0131?
Check Price and Availability of 5590-0131, 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 5590-0131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5590-0131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5590-0131
  • 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 5590-0131 available by request