5590-0118 Screening compound: ethyl 4-(6,7-diethoxy-3-oxo-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate

5590-0118 Screening compound: ethyl 4-(6,7-diethoxy-3-oxo-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate
5590-0118 Screening compound: ethyl 4-(6,7-diethoxy-3-oxo-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5590-0118
ethyl 4-(6,7-diethoxy-3-oxo-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate

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

5590-0118

Molecular Formula

C28H29NO5 (C28 H29 NO5)

Compound Name

ethyl 4-(6,7-diethoxy-3-oxo-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate

IUPAC name

ethyl 4-(67-diethoxy-3-oxo-1-phenyl-1234-tetrahydroisoquinolin-2-yl)benzoate

SMILES

CCOC(c(cc1)ccc1N(C(c1ccccc1)c(cc1OCC)c(C2)cc1OCC)C2=O)=O

InChI

InChI=1S/C28H29NO5/c1-4-32-24-16-21-17-26(30)29(22-14-12-20(13-15-22)28(31)34-6-3)27(19-10-8-7-9-11-19)23(21)18-25(24)33-5-2/h7-16,18,27H,4-6,17H2,1-3H3/t27-/m0/s1

InChI Key

CYHFRTNOMZSQPN-MHZLTWQESA-N

MDL Number (MFCD)

MFCD03660986

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.878

Distribution Coefficient, logD

4.878

Water Solubility, LogSw

-4.66

Polar Surface Area

50.492

Acid Dissociation Constant (pKa)

15.38

Base Dissociation Constant (pKb)

-6.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

5590-0118 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Immune system
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 5590-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5590-0118?
Check Price and Availability of 5590-0118, 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 5590-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5590-0118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5590-0118
  • 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 5590-0118 available by request