D081-0050 Screening compound: 4-[1-(4-ethoxyphenyl)-6,7-dimethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid

D081-0050 Screening compound: 4-[1-(4-ethoxyphenyl)-6,7-dimethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid
D081-0050 Screening compound: 4-[1-(4-ethoxyphenyl)-6,7-dimethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D081-0050
4-[1-(4-ethoxyphenyl)-6,7-dimethoxy-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

D081-0050

Molecular Formula

C26H25NO6 (C26 H25 NO6)

Compound Name

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

IUPAC name

4-[1-(4-ethoxyphenyl)-67-dimethoxy-3-oxo-1234-tetrahydroisoquinolin-2-yl]benzoic acid

SMILES

CCOc1ccc(C(c(cc2OC)c(CC3=O)cc2OC)N3c(cc2)ccc2C(O)=O)cc1

InChI

InChI=1S/C26H25NO6/c1-4-33-20-11-7-16(8-12-20)25-21-15-23(32-3)22(31-2)13-18(21)14-24(28)27(25)19-9-5-17(6-10-19)26(29)30/h5-13,15,25H,4,14H2,1-3H3,(H,29,30)/t25-/m0/s1

InChI Key

ZSCNIRFZUMPJRC-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02058777

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.199

Distribution Coefficient, logD

1.803

Water Solubility, LogSw

-4.17

Polar Surface Area

66.110

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-6.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

D081-0050 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
  • Cancer
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with D081-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D081-0050?
Check Price and Availability of D081-0050, 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 D081-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D081-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D081-0050
  • 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 D081-0050 available by request