D126-0855 Screening compound: 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one

D126-0855 Screening compound: 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one
D126-0855 Screening compound: 4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D126-0855
4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one

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

D126-0855

Molecular Formula

C28H28N4O4 (C28 H28 N4 O4)

Compound Name

4-(3,4-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-6-one

IUPAC name

4-(34-diethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-[(pyridin-3-yl)methyl]-1H4H5H6H-pyrrolo[34-c]pyrazol-6-one

SMILES

CCOc(ccc(C(c1c2[nH]nc1-c(cc(C)cc1)c1O)N(Cc1cnccc1)C2=O)c1)c1OCC

InChI

InChI=1S/C28H28N4O4/c1-4-35-22-11-9-19(14-23(22)36-5-2)27-24-25(20-13-17(3)8-10-21(20)33)30-31-26(24)28(34)32(27)16-18-7-6-12-29-15-18/h6-15,27,33H,4-5,16H2,1-3H3,(H,30,31)/t27-/m0/s1

InChI Key

ADEJAQBPZYUDSQ-MHZLTWQESA-N

MDL Number (MFCD)

MFCD07427249

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.241

Distribution Coefficient, logD

4.237

Water Solubility, LogSw

-3.56

Polar Surface Area

80.625

Acid Dissociation Constant (pKa)

9.40

Base Dissociation Constant (pKb)

2.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

D126-0855 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

Nucleic Acid Ligands (8311 compounds)

Carbonic Anhydrase II Library (4939 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with D126-0855 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D126-0855?
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What is the minimum amount of D126-0855 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D126-0855
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D126-0855
  • 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 D126-0855 available by request