D081-0045 Screening compound: ethyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate

D081-0045 Screening compound: ethyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate
D081-0045 Screening compound: ethyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D081-0045
ethyl 4-[6,7-dimethoxy-1-(4-methoxyphenyl)-3-oxo-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

D081-0045

Molecular Formula

C27H27NO6 (C27 H27 NO6)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1N(C(c(cc1)ccc1OC)c(cc1OC)c(C2)cc1OC)C2=O)=O

InChI

InChI=1S/C27H27NO6/c1-5-34-27(30)18-6-10-20(11-7-18)28-25(29)15-19-14-23(32-3)24(33-4)16-22(19)26(28)17-8-12-21(31-2)13-9-17/h6-14,16,26H,5,15H2,1-4H3/t26-/m0/s1

InChI Key

PJXNXWDXXZCELD-SANMLTNESA-N

MDL Number (MFCD)

MFCD02059238

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.565

Distribution Coefficient, logD

4.565

Water Solubility, LogSw

-4.49

Polar Surface Area

58.876

Acid Dissociation Constant (pKa)

15.38

Base Dissociation Constant (pKb)

-6.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

D081-0045 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 D081-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D081-0045?
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What is the minimum amount of D081-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D081-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D081-0045
  • 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 D081-0045 available by request