S398-0494 Screening compound: 1-{5-[(5-chlorothiophen-2-yl)sulfonyl]-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carbonyl}pyrrolidine

S398-0494 Screening compound: 1-{5-[(5-chlorothiophen-2-yl)sulfonyl]-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carbonyl}pyrrolidine
S398-0494 Screening compound: 1-{5-[(5-chlorothiophen-2-yl)sulfonyl]-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carbonyl}pyrrolidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S398-0494
1-{5-[(5-chlorothiophen-2-yl)sulfonyl]-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carbonyl}pyrrolidine

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

S398-0494

Molecular Formula

C15H17ClN4O3S2 (C15 H17 ClN4 O3 S2)

Compound Name

1-{5-[(5-chlorothiophen-2-yl)sulfonyl]-1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carbonyl}pyrrolidine

IUPAC name

1-{5-[(5-chlorothiophen-2-yl)sulfonyl]-1-methyl-1H4H5H6H-pyrrolo[34-c]pyrazole-3-carbonyl}pyrrolidine

SMILES

Cn1nc(C(N2CCCC2)=O)c(C2)c1CN2S(c(s1)ccc1Cl)(=O)=O

InChI

InChI=1S/C15H17ClN4O3S2/c1-18-11-9-20(25(22,23)13-5-4-12(16)24-13)8-10(11)14(17-18)15(21)19-6-2-3-7-19/h4-5H,2-3,6-9H2,1H3

InChI Key

BOBHQOYWAASGIA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31954159

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.91

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.630

Distribution Coefficient, logD

1.630

Water Solubility, LogSw

-2.67

Polar Surface Area

64.961

Acid Dissociation Constant (pKa)

18.70

Base Dissociation Constant (pKb)

-2.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.67

S398-0494 in Drug Discovery

Included in Screening Libraries

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

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 S398-0494 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-0494?
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What is the minimum amount of S398-0494 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-0494
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-0494
  • 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 S398-0494 available by request