S398-0658 Screening compound: N-(2-chlorophenyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

S398-0658 Screening compound: N-(2-chlorophenyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
S398-0658 Screening compound: N-(2-chlorophenyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S398-0658
N-(2-chlorophenyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-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

S398-0658

Molecular Formula

C18H20ClN5O2 (C18 H20 ClN5 O2)

Compound Name

N-(2-chlorophenyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

IUPAC name

N-(2-chlorophenyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-1H4H5H6H-pyrrolo[34-c]pyrazole-5-carboxamide

SMILES

Cn1nc(C(N2CCCC2)=O)c(C2)c1CN2C(Nc(cccc1)c1Cl)=O

InChI

InChI=1S/C18H20ClN5O2/c1-22-15-11-24(18(26)20-14-7-3-2-6-13(14)19)10-12(15)16(21-22)17(25)23-8-4-5-9-23/h2-3,6-7H,4-5,8-11H2,1H3,(H,20,26)

InChI Key

RKTPHGQJIRKPIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31954257

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

373.84

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.851

Distribution Coefficient, logD

1.851

Water Solubility, LogSw

-2.52

Polar Surface Area

57.003

Acid Dissociation Constant (pKa)

12.50

Base Dissociation Constant (pKb)

-1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.89

S398-0658 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 S398-0658 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-0658?
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What is the minimum amount of S398-0658 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-0658
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-0658
  • 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 S398-0658 available by request