C390-0521 Screening compound: ethyl 4-[4-(2,4-dichlorophenyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate

C390-0521 Screening compound: ethyl 4-[4-(2,4-dichlorophenyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate
C390-0521 Screening compound: ethyl 4-[4-(2,4-dichlorophenyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C390-0521
ethyl 4-[4-(2,4-dichlorophenyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-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

C390-0521

Molecular Formula

C24H17Cl2N3O3S (C24 H17 Cl2 N3 O3 S)

Compound Name

ethyl 4-[4-(2,4-dichlorophenyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate

IUPAC name

ethyl 4-[4-(24-dichlorophenyl)-6-oxo-3-(thiophen-2-yl)-1H4H5H6H-pyrrolo[34-c]pyrazol-5-yl]benzoate

SMILES

CCOC(c(cc1)ccc1N(C(c1c2[nH]nc1-c1cccs1)c(ccc(Cl)c1)c1Cl)C2=O)=O

InChI

InChI=1S/C24H17Cl2N3O3S/c1-2-32-24(31)13-5-8-15(9-6-13)29-22(16-10-7-14(25)12-17(16)26)19-20(18-4-3-11-33-18)27-28-21(19)23(29)30/h3-12,22H,2H2,1H3,(H,27,28)/t22-/m1/s1

InChI Key

MSYQTUROBYMOKW-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD09661519

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.665

Distribution Coefficient, logD

6.665

Water Solubility, LogSw

-6.35

Polar Surface Area

61.299

Acid Dissociation Constant (pKa)

12.12

Base Dissociation Constant (pKb)

-3.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.50

C390-0521 in Drug Discovery

Included in Screening Libraries

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

CNS targets activity set (6557 compounds)

Human Kinases Annotated Library (2415 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
  • Cancer
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with C390-0521 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C390-0521?
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What is the minimum amount of C390-0521 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C390-0521
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C390-0521
  • 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 C390-0521 available by request