C080-0066 Screening compound: 2-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

C080-0066 Screening compound: 2-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
C080-0066 Screening compound: 2-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C080-0066
2-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

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

C080-0066

Molecular Formula

C27H25FN2O5 (C27 H25 FN2 O5)

Compound Name

2-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

IUPAC name

2-(4-ethoxyphenyl)-N-[(4-fluorophenyl)methyl]-67-dimethoxy-1-oxo-12-dihydroisoquinoline-4-carboxamide

SMILES

CCOc(cc1)ccc1N(C=C(C(NCc(cc1)ccc1F)=O)c(cc1OC)c2cc1OC)C2=O

InChI

InChI=1S/C27H25FN2O5/c1-4-35-20-11-9-19(10-12-20)30-16-23(26(31)29-15-17-5-7-18(28)8-6-17)21-13-24(33-2)25(34-3)14-22(21)27(30)32/h5-14,16H,4,15H2,1-3H3,(H,29,31)

InChI Key

XBYACHSREHGMBG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14717830

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.743

Distribution Coefficient, logD

3.743

Water Solubility, LogSw

-4.02

Polar Surface Area

62.552

Acid Dissociation Constant (pKa)

11.22

Base Dissociation Constant (pKb)

-0.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

C080-0066 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C080-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C080-0066?
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What is the minimum amount of C080-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C080-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C080-0066
  • 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 C080-0066 available by request