S398-0602 Screening compound: N-(4-ethoxyphenyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide

S398-0602 Screening compound: N-(4-ethoxyphenyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide
S398-0602 Screening compound: N-(4-ethoxyphenyl)-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 S398-0602
N-(4-ethoxyphenyl)-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

S398-0602

Molecular Formula

C20H25N5O3 (C20 H25 N5 O3)

Compound Name

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

IUPAC name

N-(4-ethoxyphenyl)-1-methyl-3-(pyrrolidine-1-carbonyl)-1H4H5H6H-pyrrolo[34-c]pyrazole-5-carboxamide

SMILES

CCOc(cc1)ccc1NC(N(C1)Cc2c1c(C(N1CCCC1)=O)nn2C)=O

InChI

InChI=1S/C20H25N5O3/c1-3-28-15-8-6-14(7-9-15)21-20(27)25-12-16-17(13-25)23(2)22-18(16)19(26)24-10-4-5-11-24/h6-9H,3-5,10-13H2,1-2H3,(H,21,27)

InChI Key

ZEQSKUBPWDLPDG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31954256

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

383.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.774

Distribution Coefficient, logD

1.774

Water Solubility, LogSw

-2.48

Polar Surface Area

64.824

Acid Dissociation Constant (pKa)

14.06

Base Dissociation Constant (pKb)

-0.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.00

S398-0602 in Drug Discovery

Included in Screening Libraries

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 S398-0602 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-0602?
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What is the minimum amount of S398-0602 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-0602
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-0602
  • 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 S398-0602 available by request