S021-0094 Screening compound: 6-[3-(trifluoromethoxy)benzoyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one

S021-0094 Screening compound: 6-[3-(trifluoromethoxy)benzoyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
S021-0094 Screening compound: 6-[3-(trifluoromethoxy)benzoyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S021-0094
6-[3-(trifluoromethoxy)benzoyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one

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

S021-0094

Molecular Formula

C17H13F3N4O3 (C17 H13 F3 N4 O3)

Compound Name

6-[3-(trifluoromethoxy)benzoyl]-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one

IUPAC name

12-[3-(trifluoromethoxy)benzoyl]-26712-tetraazatricyclo[7.4.0.0^{37}]trideca-1(9)24-trien-8-one

SMILES

O=C(c1cccc(OC(F)(F)F)c1)N(CC1)CC(N=C2N3NC=C2)=C1C3=O

InChI

InChI=1S/C17H13F3N4O3/c18-17(19,20)27-11-3-1-2-10(8-11)15(25)23-7-5-12-13(9-23)22-14-4-6-21-24(14)16(12)26/h1-4,6,8,21H,5,7,9H2

InChI Key

BGOZXDBEEAIYQJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29029556

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.088

Distribution Coefficient, logD

1.088

Water Solubility, LogSw

-2.16

Polar Surface Area

60.952

Acid Dissociation Constant (pKa)

15.03

Base Dissociation Constant (pKb)

-2.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

S021-0094 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S021-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S021-0094?
Check Price and Availability of S021-0094, 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 S021-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S021-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S021-0094
  • 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 S021-0094 available by request