S398-2162 Screening compound: N5-cyclohexyl-1-methyl-N3-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxamide

S398-2162 Screening compound: N5-cyclohexyl-1-methyl-N3-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxamide
S398-2162 Screening compound: N5-cyclohexyl-1-methyl-N3-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S398-2162
N5-cyclohexyl-1-methyl-N3-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxamide

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

S398-2162

Molecular Formula

C20H26N6O2 (C20 H26 N6 O2)

Compound Name

N5-cyclohexyl-1-methyl-N3-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxamide

IUPAC name

N5-cyclohexyl-1-methyl-N3-[(pyridin-3-yl)methyl]-1H4H5H6H-pyrrolo[34-c]pyrazole-35-dicarboxamide

SMILES

Cn1nc(C(NCc2cnccc2)=O)c(C2)c1CN2C(NC1CCCCC1)=O

InChI

InChI=1S/C20H26N6O2/c1-25-17-13-26(20(28)23-15-7-3-2-4-8-15)12-16(17)18(24-25)19(27)22-11-14-6-5-9-21-10-14/h5-6,9-10,15H,2-4,7-8,11-13H2,1H3,(H,22,27)(H,23,28)

InChI Key

SYKHDRTZQGGYHW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31954582

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.231

Distribution Coefficient, logD

1.231

Water Solubility, LogSw

-1.26

Polar Surface Area

75.665

Acid Dissociation Constant (pKa)

12.68

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S398-2162 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 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 S398-2162 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-2162?
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What is the minimum amount of S398-2162 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-2162
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-2162
  • 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 S398-2162 available by request