D719-0005 Screening compound: ethyl 1,3-dimethyl-2-(4-methylphenyl)-6-oxo-2H,6H-cyclohepta[c]pyrrole-5-carboxylate

D719-0005 Screening compound: ethyl 1,3-dimethyl-2-(4-methylphenyl)-6-oxo-2H,6H-cyclohepta[c]pyrrole-5-carboxylate
D719-0005 Screening compound: ethyl 1,3-dimethyl-2-(4-methylphenyl)-6-oxo-2H,6H-cyclohepta[c]pyrrole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D719-0005
ethyl 1,3-dimethyl-2-(4-methylphenyl)-6-oxo-2H,6H-cyclohepta[c]pyrrole-5-carboxylate

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

D719-0005

Molecular Formula

C21H21NO3 (C21 H21 NO3)

Compound Name

ethyl 1,3-dimethyl-2-(4-methylphenyl)-6-oxo-2H,6H-cyclohepta[c]pyrrole-5-carboxylate

IUPAC name

ethyl 13-dimethyl-2-(4-methylphenyl)-6-oxo-2H6H-cyclohepta[c]pyrrole-5-carboxylate

SMILES

CCOC(C(C(C=Cc1c2C)=O)=Cc1c(C)n2-c1ccc(C)cc1)=O

InChI

InChI=1S/C21H21NO3/c1-5-25-21(24)19-12-18-15(4)22(16-8-6-13(2)7-9-16)14(3)17(18)10-11-20(19)23/h6-12H,5H2,1-4H3

InChI Key

ZWXHZDQAMSQSBG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02660559

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.4

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.852

Distribution Coefficient, logD

3.852

Water Solubility, LogSw

-3.99

Polar Surface Area

36.932

Acid Dissociation Constant (pKa)

28.80

Base Dissociation Constant (pKb)

-2.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D719-0005 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Annotated Library (21441 compounds)

Antiviral Library (67538 compounds)

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

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
Targets:
  • Kinases
  • Ion Channels

References: we are preparing a list of scientific research reports with D719-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D719-0005?
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What is the minimum amount of D719-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D719-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D719-0005
  • 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 D719-0005 available by request