C390-0518 Screening compound: ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate

C390-0518 Screening compound: ethyl 4-[4-(4-tert-butylphenyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate
C390-0518 Screening compound: ethyl 4-[4-(4-tert-butylphenyl)-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 C390-0518
ethyl 4-[4-(4-tert-butylphenyl)-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

C390-0518

Molecular Formula

C28H27N3O3S (C28 H27 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1N(C(c1c2[nH]nc1-c1cccs1)c1ccc(C(C)(C)C)cc1)C2=O)=O

InChI

InChI=1S/C28H27N3O3S/c1-5-34-27(33)18-10-14-20(15-11-18)31-25(17-8-12-19(13-9-17)28(2,3)4)22-23(21-7-6-16-35-21)29-30-24(22)26(31)32/h6-16,25H,5H2,1-4H3,(H,29,30)/t25-/m1/s1

InChI Key

JBIFOYRZGHCSSN-RUZDIDTESA-N

MDL Number (MFCD)

MFCD09661516

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

7.033

Distribution Coefficient, logD

7.033

Water Solubility, LogSw

-5.73

Polar Surface Area

61.299

Acid Dissociation Constant (pKa)

11.96

Base Dissociation Constant (pKb)

-3.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

C390-0518 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

Adenosine Receptors Targeted Library (19896 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
  • 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 C390-0518 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C390-0518?
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What is the minimum amount of C390-0518 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C390-0518
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C390-0518
  • 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 C390-0518 available by request