C390-0431 Screening compound: ethyl 4-[3-(4-ethoxyphenyl)-6-oxo-4-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate

C390-0431 Screening compound: ethyl 4-[3-(4-ethoxyphenyl)-6-oxo-4-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate
C390-0431 Screening compound: ethyl 4-[3-(4-ethoxyphenyl)-6-oxo-4-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C390-0431
ethyl 4-[3-(4-ethoxyphenyl)-6-oxo-4-(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

C390-0431

Molecular Formula

C26H23N3O4S (C26 H23 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1N(C(c1cccs1)c1c2[nH]nc1-c(cc1)ccc1OCC)C2=O)=O

InChI

InChI=1S/C26H23N3O4S/c1-3-32-19-13-9-16(10-14-19)22-21-23(28-27-22)25(30)29(24(21)20-6-5-15-34-20)18-11-7-17(8-12-18)26(31)33-4-2/h5-15,24H,3-4H2,1-2H3,(H,27,28)/t24-/m0/s1

InChI Key

WINVIAOADJXVCF-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD09661455

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.282

Distribution Coefficient, logD

5.282

Water Solubility, LogSw

-5.19

Polar Surface Area

68.423

Acid Dissociation Constant (pKa)

11.63

Base Dissociation Constant (pKb)

-3.73

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.20

C390-0431 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C390-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C390-0431?
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What is the minimum amount of C390-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C390-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C390-0431
  • 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 C390-0431 available by request