C171-0557 Screening compound: 3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione

C171-0557 Screening compound: 3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione
C171-0557 Screening compound: 3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C171-0557
3-(2,3-dimethoxyphenyl)-5-(4-ethoxyphenyl)-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

C171-0557

Molecular Formula

C29H29N3O6 (C29 H29 N3 O6)

Compound Name

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

IUPAC name

3-(23-dimethoxyphenyl)-5-(4-ethoxyphenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[34-c]pyrazole-46-dione

SMILES

CCOc(cc1)ccc1N(C(C(C12)C(c(cccc3OC)c3OC)NN1C(c1ccc(C)cc1)=O)=O)C2=O

InChI

InChI=1S/C29H29N3O6/c1-5-38-20-15-13-19(14-16-20)31-28(34)23-24(21-7-6-8-22(36-3)26(21)37-4)30-32(25(23)29(31)35)27(33)18-11-9-17(2)10-12-18/h6-16,23-25,30H,5H2,1-4H3

InChI Key

AMFVOBVQPAZLTE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14723865

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.217

Distribution Coefficient, logD

3.216

Water Solubility, LogSw

-3.41

Polar Surface Area

80.651

Acid Dissociation Constant (pKa)

10.36

Base Dissociation Constant (pKb)

0.78

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

27.60

C171-0557 in Drug Discovery

Included in Screening Libraries

Cysteine Proteases Inhibitors Library (7839 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 C171-0557 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C171-0557?
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What is the minimum amount of C171-0557 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C171-0557
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C171-0557
  • 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 C171-0557 available by request