D081-0039 Screening compound: 2-(4-bromophenyl)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-3-one

D081-0039 Screening compound: 2-(4-bromophenyl)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-3-one
D081-0039 Screening compound: 2-(4-bromophenyl)-1-(3,4-diethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D081-0039
2-(4-bromophenyl)-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

D081-0039

Molecular Formula

C29H32BrNO5 (C29 H32 BrNO5)

Compound Name

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

IUPAC name

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

SMILES

CCOc(ccc(C(c(cc1OCC)c(CC2=O)cc1OCC)N2c(cc1)ccc1Br)c1)c1OCC

InChI

InChI=1S/C29H32BrNO5/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

OBJWWYRMGWEKDV-LJAQVGFWSA-N

MDL Number (MFCD)

MFCD03679897

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.48

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

5.260

Distribution Coefficient, logD

5.260

Water Solubility, LogSw

-5.18

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

D081-0039 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 D081-0039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D081-0039?
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What is the minimum amount of D081-0039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D081-0039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D081-0039
  • 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 D081-0039 available by request