S446-0080 Screening compound: N~1~-[3-(methylsulfanyl)phenyl]-2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetamide

S446-0080 Screening compound: N~1~-[3-(methylsulfanyl)phenyl]-2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetamide
S446-0080 Screening compound: N~1~-[3-(methylsulfanyl)phenyl]-2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S446-0080
N~1~-[3-(methylsulfanyl)phenyl]-2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetamide

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

S446-0080

Molecular Formula

C20H22N4O2S (C20 H22 N4 O2 S)

Compound Name

N~1~-[3-(methylsulfanyl)phenyl]-2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetamide

IUPAC name

N-[3-(methylsulfanyl)phenyl]-2-{3-oxo-478-triazatricyclo[7.5.0.0^{27}]tetradeca-158-trien-4-yl}acetamide

SMILES

CSc1cc(NC(CN(C=Cn2nc(CCCCC3)c3c22)C2=O)=O)ccc1

InChI

InChI=1S/C20H22N4O2S/c1-27-15-7-5-6-14(12-15)21-18(25)13-23-10-11-24-19(20(23)26)16-8-3-2-4-9-17(16)22-24/h5-7,10-12H,2-4,8-9,13H2,1H3,(H,21,25)

InChI Key

XMWMUOBNVFJFIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29006024

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.562

Distribution Coefficient, logD

2.562

Water Solubility, LogSw

-2.93

Polar Surface Area

52.920

Acid Dissociation Constant (pKa)

12.63

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

S446-0080 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S446-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S446-0080?
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What is the minimum amount of S446-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S446-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S446-0080
  • 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 S446-0080 available by request