S398-0133 Screening compound: N-cyclopropyl-5-(2,5-dimethoxybenzenesulfonyl)-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide

S398-0133 Screening compound: N-cyclopropyl-5-(2,5-dimethoxybenzenesulfonyl)-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide
S398-0133 Screening compound: N-cyclopropyl-5-(2,5-dimethoxybenzenesulfonyl)-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S398-0133
N-cyclopropyl-5-(2,5-dimethoxybenzenesulfonyl)-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide

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

S398-0133

Molecular Formula

C18H22N4O5S (C18 H22 N4 O5 S)

Compound Name

N-cyclopropyl-5-(2,5-dimethoxybenzenesulfonyl)-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide

IUPAC name

N-cyclopropyl-5-(25-dimethoxybenzenesulfonyl)-1-methyl-1H4H5H6H-pyrrolo[34-c]pyrazole-3-carboxamide

SMILES

Cn1nc(C(NC2CC2)=O)c(C2)c1CN2S(c(cc(cc1)OC)c1OC)(=O)=O

InChI

InChI=1S/C18H22N4O5S/c1-21-14-10-22(9-13(14)17(20-21)18(23)19-11-4-5-11)28(24,25)16-8-12(26-2)6-7-15(16)27-3/h6-8,11H,4-5,9-10H2,1-3H3,(H,19,23)

InChI Key

KWMNVNJZUYPIBM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31953743

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.705

Distribution Coefficient, logD

0.705

Water Solubility, LogSw

-2.51

Polar Surface Area

86.572

Acid Dissociation Constant (pKa)

12.29

Base Dissociation Constant (pKb)

-0.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.44

S398-0133 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetics of Beta-Turn Motifs Library (2153 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S398-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-0133?
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What is the minimum amount of S398-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-0133
  • 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 S398-0133 available by request