S398-2450 Screening compound: 5-(2-cyclohexylacetyl)-1-methyl-N-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide

S398-2450 Screening compound: 5-(2-cyclohexylacetyl)-1-methyl-N-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide
S398-2450 Screening compound: 5-(2-cyclohexylacetyl)-1-methyl-N-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S398-2450
5-(2-cyclohexylacetyl)-1-methyl-N-[(pyridin-3-yl)methyl]-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

S398-2450

Molecular Formula

C21H27N5O2 (C21 H27 N5 O2)

Compound Name

5-(2-cyclohexylacetyl)-1-methyl-N-[(pyridin-3-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-3-carboxamide

IUPAC name

5-(2-cyclohexylacetyl)-1-methyl-N-[(pyridin-3-yl)methyl]-1H4H5H6H-pyrrolo[34-c]pyrazole-3-carboxamide

SMILES

Cn1nc(C(NCc2cnccc2)=O)c(C2)c1CN2C(CC1CCCCC1)=O

InChI

InChI=1S/C21H27N5O2/c1-25-18-14-26(19(27)10-15-6-3-2-4-7-15)13-17(18)20(24-25)21(28)23-12-16-8-5-9-22-11-16/h5,8-9,11,15H,2-4,6-7,10,12-14H2,1H3,(H,23,28)

InChI Key

BZFXNFXHCYVAKQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31993190

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.568

Distribution Coefficient, logD

1.568

Water Solubility, LogSw

-1.58

Polar Surface Area

65.462

Acid Dissociation Constant (pKa)

12.68

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.38

S398-2450 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Structure:
  • 3D
  • Mimetics
  • Cyclic compounds
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S398-2450 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S398-2450?
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What is the minimum amount of S398-2450 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S398-2450
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S398-2450
  • 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 S398-2450 available by request