C171-0397 Screening compound: 1-(3-bromobenzoyl)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione

C171-0397 Screening compound: 1-(3-bromobenzoyl)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione
C171-0397 Screening compound: 1-(3-bromobenzoyl)-3-(3-methoxyphenyl)-5-(3-methylphenyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C171-0397
1-(3-bromobenzoyl)-3-(3-methoxyphenyl)-5-(3-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

C171-0397

Molecular Formula

C26H22BrN3O4 (C26 H22 BrN3 O4)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccc(N(C(C(C23)C(c4cc(OC)ccc4)NN2C(c2cccc(Br)c2)=O)=O)C3=O)c1

InChI

InChI=1S/C26H22BrN3O4/c1-15-6-3-10-19(12-15)29-25(32)21-22(16-7-5-11-20(14-16)34-2)28-30(23(21)26(29)33)24(31)17-8-4-9-18(27)13-17/h3-14,21-23,28H,1-2H3

InChI Key

GEVORDKIAXOBJV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14723845

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.841

Distribution Coefficient, logD

3.840

Water Solubility, LogSw

-4.18

Polar Surface Area

65.724

Acid Dissociation Constant (pKa)

9.97

Base Dissociation Constant (pKb)

0.29

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

19.20

C171-0397 in Drug Discovery

Included in Screening Libraries

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

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 C171-0397 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C171-0397?
Check Price and Availability of C171-0397, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C171-0397 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C171-0397
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C171-0397
  • 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 C171-0397 available by request