C390-0457 Screening compound: ethyl 4-[4-(2,4-dichlorophenyl)-3-methyl-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate

C390-0457 Screening compound: ethyl 4-[4-(2,4-dichlorophenyl)-3-methyl-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate
C390-0457 Screening compound: ethyl 4-[4-(2,4-dichlorophenyl)-3-methyl-6-oxo-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C390-0457
ethyl 4-[4-(2,4-dichlorophenyl)-3-methyl-6-oxo-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

C390-0457

Molecular Formula

C21H17Cl2N3O3 (C21 H17 Cl2 N3 O3)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1N(C(c1c2[nH]nc1C)c(ccc(Cl)c1)c1Cl)C2=O)=O

InChI

InChI=1S/C21H17Cl2N3O3/c1-3-29-21(28)12-4-7-14(8-5-12)26-19(15-9-6-13(22)10-16(15)23)17-11(2)24-25-18(17)20(26)27/h4-10,19H,3H2,1-2H3,(H,24,25)/t19-/m1/s1

InChI Key

RZUZOJMLBWSPIY-LJQANCHMSA-N

MDL Number (MFCD)

MFCD09661472

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.242

Distribution Coefficient, logD

5.242

Water Solubility, LogSw

-5.79

Polar Surface Area

60.359

Acid Dissociation Constant (pKa)

12.18

Base Dissociation Constant (pKb)

-3.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

C390-0457 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

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

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C390-0457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C390-0457?
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What is the minimum amount of C390-0457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C390-0457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C390-0457
  • 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 C390-0457 available by request