C171-0492 Screening compound: 1-(3-bromobenzoyl)-3-(2-ethoxyphenyl)-5-(4-methylphenyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione

C171-0492 Screening compound: 1-(3-bromobenzoyl)-3-(2-ethoxyphenyl)-5-(4-methylphenyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione
C171-0492 Screening compound: 1-(3-bromobenzoyl)-3-(2-ethoxyphenyl)-5-(4-methylphenyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C171-0492
1-(3-bromobenzoyl)-3-(2-ethoxyphenyl)-5-(4-methylphenyl)-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

C171-0492

Molecular Formula

C27H24BrN3O4 (C27 H24 BrN3 O4)

Compound Name

1-(3-bromobenzoyl)-3-(2-ethoxyphenyl)-5-(4-methylphenyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione

IUPAC name

1-(3-bromobenzoyl)-3-(2-ethoxyphenyl)-5-(4-methylphenyl)-octahydropyrrolo[34-c]pyrazole-46-dione

SMILES

CCOc1c(C(C(C2C(N3c4ccc(C)cc4)=O)C3=O)NN2C(c2cccc(Br)c2)=O)cccc1

InChI

InChI=1S/C27H24BrN3O4/c1-3-35-21-10-5-4-9-20(21)23-22-24(31(29-23)25(32)17-7-6-8-18(28)15-17)27(34)30(26(22)33)19-13-11-16(2)12-14-19/h4-15,22-24,29H,3H2,1-2H3

InChI Key

XDFYCAWFDCPUOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14723860

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.288

Distribution Coefficient, logD

4.287

Water Solubility, LogSw

-4.39

Polar Surface Area

65.391

Acid Dissociation Constant (pKa)

9.97

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

22.20

C171-0492 in Drug Discovery

Included in Screening Libraries

Cysteine Proteases Inhibitors Library (7839 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C171-0492 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C171-0492?
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What is the minimum amount of C171-0492 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C171-0492
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C171-0492
  • 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 C171-0492 available by request