D081-0046 Screening compound: 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid

D081-0046 Screening compound: 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid
D081-0046 Screening compound: 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D081-0046
4-[6,7-dimethoxy-1-(4-methoxyphenyl)-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

D081-0046

Molecular Formula

C25H23NO6 (C25 H23 NO6)

Compound Name

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

IUPAC name

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

SMILES

COc1ccc(C(c(cc2OC)c(CC3=O)cc2OC)N3c(cc2)ccc2C(O)=O)cc1

InChI

InChI=1S/C25H23NO6/c1-30-19-10-6-15(7-11-19)24-20-14-22(32-3)21(31-2)12-17(20)13-23(27)26(24)18-8-4-16(5-9-18)25(28)29/h4-12,14,24H,13H2,1-3H3,(H,28,29)/t24-/m0/s1

InChI Key

SVSLGDPKEWSYGI-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD01819796

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.812

Distribution Coefficient, logD

1.417

Water Solubility, LogSw

-4.06

Polar Surface Area

66.530

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-6.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

D081-0046 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

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 D081-0046 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D081-0046?
Check Price and Availability of D081-0046, 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 D081-0046 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D081-0046
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D081-0046
  • 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 D081-0046 available by request