C171-0079 Screening compound: 5-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione

C171-0079 Screening compound: 5-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione
C171-0079 Screening compound: 5-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C171-0079
5-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)-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

C171-0079

Molecular Formula

C27H24ClN3O5 (C27 H24 ClN3 O5)

Compound Name

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

IUPAC name

5-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)-1-(4-methylbenzoyl)-octahydropyrrolo[34-c]pyrazole-46-dione

SMILES

Cc(cc1)ccc1C(N(C(C1C(N2c(cc(cc3)Cl)c3OC)=O)C2=O)NC1c(cccc1)c1OC)=O

InChI

InChI=1S/C27H24ClN3O5/c1-15-8-10-16(11-9-15)25(32)31-24-22(23(29-31)18-6-4-5-7-20(18)35-2)26(33)30(27(24)34)19-14-17(28)12-13-21(19)36-3/h4-14,22-24,29H,1-3H3

InChI Key

LQLRQKTUJUBULQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14723834

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.96

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.574

Distribution Coefficient, logD

3.573

Water Solubility, LogSw

-4.04

Polar Surface Area

73.140

Acid Dissociation Constant (pKa)

9.97

Base Dissociation Constant (pKb)

-0.23

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

22.20

C171-0079 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 C171-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C171-0079?
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What is the minimum amount of C171-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C171-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C171-0079
  • 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 C171-0079 available by request