S446-0098 Screening compound: N~1~-(4-chlorobenzyl)-2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetamide

S446-0098 Screening compound: N~1~-(4-chlorobenzyl)-2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetamide
S446-0098 Screening compound: N~1~-(4-chlorobenzyl)-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 S446-0098
N~1~-(4-chlorobenzyl)-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

S446-0098

Molecular Formula

C20H21ClN4O2 (C20 H21 ClN4 O2)

Compound Name

N~1~-(4-chlorobenzyl)-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-[(4-chlorophenyl)methyl]-2-{3-oxo-478-triazatricyclo[7.5.0.0^{27}]tetradeca-158-trien-4-yl}acetamide

SMILES

O=C(CN(C=Cn1nc(CCCCC2)c2c11)C1=O)NCc(cc1)ccc1Cl

InChI

InChI=1S/C20H21ClN4O2/c21-15-8-6-14(7-9-15)12-22-18(26)13-24-10-11-25-19(20(24)27)16-4-2-1-3-5-17(16)23-25/h6-11H,1-5,12-13H2,(H,22,26)

InChI Key

IIMAXWBDGCVPPX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29006029

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.87

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.273

Distribution Coefficient, logD

2.273

Water Solubility, LogSw

-3.31

Polar Surface Area

54.242

Acid Dissociation Constant (pKa)

12.89

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

S446-0098 in Drug Discovery

Included in Screening Libraries

DGK Inhibitors Library (10558 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S446-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S446-0098?
Check Price and Availability of S446-0098, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S446-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S446-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S446-0098
  • 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 S446-0098 available by request