S446-0063 Screening compound: ethyl 2-{[2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetyl]amino}benzoate

S446-0063 Screening compound: ethyl 2-{[2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetyl]amino}benzoate
S446-0063 Screening compound: ethyl 2-{[2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound S446-0063
ethyl 2-{[2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetyl]amino}benzoate

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

S446-0063

Molecular Formula

C22H24N4O4 (C22 H24 N4 O4)

Compound Name

ethyl 2-{[2-(1-oxo-1,7,8,9,10,11-hexahydro-2H-cyclohepta[3,4]pyrazolo[1,5-a]pyrazin-2-yl)acetyl]amino}benzoate

IUPAC name

ethyl 2-(2-{3-oxo-478-triazatricyclo[7.5.0.0^{27}]tetradeca-158-trien-4-yl}acetamido)benzoate

SMILES

CCOC(c(cccc1)c1NC(CN(C=Cn1nc(CCCCC2)c2c11)C1=O)=O)=O

InChI

InChI=1S/C22H24N4O4/c1-2-30-22(29)16-9-6-7-10-17(16)23-19(27)14-25-12-13-26-20(21(25)28)15-8-4-3-5-11-18(15)24-26/h6-7,9-10,12-13H,2-5,8,11,14H2,1H3,(H,23,27)

InChI Key

YOXAMMKQYCOVGW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29006052

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.369

Distribution Coefficient, logD

2.356

Water Solubility, LogSw

-2.97

Polar Surface Area

72.976

Acid Dissociation Constant (pKa)

8.91

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

S446-0063 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S446-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S446-0063?
Check Price and Availability of S446-0063, 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 S446-0063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S446-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S446-0063
  • 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 S446-0063 available by request