C066-1676 Screening compound: 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-diethoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

C066-1676 Screening compound: 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-diethoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
C066-1676 Screening compound: 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-diethoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-1676
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-diethoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic 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

C066-1676

Molecular Formula

C22H24BrNO7 (C22 H24 BrNO7)

Compound Name

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-6,7-diethoxy-2-methyl-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid

IUPAC name

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-67-diethoxy-2-methyl-1-oxo-1234-tetrahydroisoquinoline-4-carboxylic acid

SMILES

CCOc(c(OCC)c1)cc(C(C(c(cc2OC)cc(Br)c2O)N2C)C(O)=O)c1C2=O

InChI

InChI=1S/C22H24BrNO7/c1-5-30-15-9-12-13(10-16(15)31-6-2)21(26)24(3)19(18(12)22(27)28)11-7-14(23)20(25)17(8-11)29-4/h7-10,18-19,25H,5-6H2,1-4H3,(H,27,28)

InChI Key

ODIQHYXIRGUGSQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14714977

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

494.34

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.749

Distribution Coefficient, logD

-0.973

Water Solubility, LogSw

-1.98

Polar Surface Area

81.627

Acid Dissociation Constant (pKa)

4.68

Base Dissociation Constant (pKb)

-6.81

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.40

C066-1676 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Dark Chemical Matter Library (18430 compounds)

Human GPCR Annotated Library (5539 compounds)

Protein-Protein Interaction Library (218420 compounds)

Targeted Diversity Library (40567 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C066-1676 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-1676?
Check Price and Availability of C066-1676, 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 C066-1676 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-1676
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-1676
  • 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 C066-1676 available by request