C171-0540 Screening compound: 5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione

C171-0540 Screening compound: 5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione
C171-0540 Screening compound: 5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C171-0540
5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione

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

C171-0540

Molecular Formula

C27H24FN3O3 (C27 H24 FN3 O3)

Compound Name

5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione

IUPAC name

5-(34-dimethylphenyl)-3-(4-fluorophenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[34-c]pyrazole-46-dione

SMILES

Cc(cc1)ccc1C(N(C(C1C(N2c3cc(C)c(C)cc3)=O)C2=O)NC1c(cc1)ccc1F)=O

InChI

InChI=1S/C27H24FN3O3/c1-15-4-7-19(8-5-15)25(32)31-24-22(23(29-31)18-9-11-20(28)12-10-18)26(33)30(27(24)34)21-13-6-16(2)17(3)14-21/h4-14,22-24,29H,1-3H3

InChI Key

LCRVEBXSEJXNAJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14723864

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.173

Distribution Coefficient, logD

4.173

Water Solubility, LogSw

-4.29

Polar Surface Area

58.180

Acid Dissociation Constant (pKa)

10.36

Base Dissociation Constant (pKb)

-1.09

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

22.20

C171-0540 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

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

Cysteine Proteases Inhibitors Library (7839 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C171-0540 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C171-0540?
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What is the minimum amount of C171-0540 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C171-0540
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C171-0540
  • 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 C171-0540 available by request