S398-0117 Screening compound: N-cyclopropyl-1-methyl-5-(thiophene-2-sulfonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide

S398-0117 Screening compound: N-cyclopropyl-1-methyl-5-(thiophene-2-sulfonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide
S398-0117 Screening compound: N-cyclopropyl-1-methyl-5-(thiophene-2-sulfonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S398-0117
N-cyclopropyl-1-methyl-5-(thiophene-2-sulfonyl)-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

S398-0117

Molecular Formula

C14H16N4O3S2 (C14 H16 N4 O3 S2)

Compound Name

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

IUPAC name

N-cyclopropyl-1-methyl-5-(thiophene-2-sulfonyl)-1H4H5H6H-pyrrolo[34-c]pyrazole-3-carboxamide

SMILES

Cn1nc(C(NC2CC2)=O)c(C2)c1CN2S(c1cccs1)(=O)=O

InChI

InChI=1S/C14H16N4O3S2/c1-17-11-8-18(23(20,21)12-3-2-6-22-12)7-10(11)13(16-17)14(19)15-9-4-5-9/h2-3,6,9H,4-5,7-8H2,1H3,(H,15,19)

InChI Key

DEBNVAXSOZQWAP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31953740

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.44

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

0.491

Distribution Coefficient, logD

0.491

Water Solubility, LogSw

-2.34

Polar Surface Area

72.416

Acid Dissociation Constant (pKa)

12.29

Base Dissociation Constant (pKb)

-1.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.86

S398-0117 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 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:
  • Nervous system
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 S398-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-0117?
Check Price and Availability of S398-0117, 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 S398-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-0117
  • 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 S398-0117 available by request