5590-0127 Screening compound: 2-(4-chlorophenyl)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-3-one

5590-0127 Screening compound: 2-(4-chlorophenyl)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-3-one
5590-0127 Screening compound: 2-(4-chlorophenyl)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5590-0127
2-(4-chlorophenyl)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-3-one

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

5590-0127

Molecular Formula

C29H32ClNO5 (C29 H32 ClNO5)

Compound Name

2-(4-chlorophenyl)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-3-one

IUPAC name

2-(4-chlorophenyl)-1-(34-diethoxyphenyl)-67-diethoxy-1234-tetrahydroisoquinolin-3-one

SMILES

CCOc(ccc(C(c(cc1OCC)c(CC2=O)cc1OCC)N2c(cc1)ccc1Cl)c1)c1OCC

InChI

InChI=1S/C29H32ClNO5/c1-5-33-24-14-9-19(15-25(24)34-6-2)29-23-18-27(36-8-4)26(35-7-3)16-20(23)17-28(32)31(29)22-12-10-21(30)11-13-22/h9-16,18,29H,5-8,17H2,1-4H3/t29-/m0/s1

InChI Key

QUMQWZJZLSMUOK-LJAQVGFWSA-N

MDL Number (MFCD)

MFCD03679725

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

510.03

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.021

Distribution Coefficient, logD

5.021

Water Solubility, LogSw

-5.31

Polar Surface Area

44.158

Acid Dissociation Constant (pKa)

15.38

Base Dissociation Constant (pKb)

-4.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.50

5590-0127 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 5590-0127 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5590-0127?
Check Price and Availability of 5590-0127, 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 5590-0127 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5590-0127
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5590-0127
  • 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 5590-0127 available by request