SA12-0950 Screening compound: 2-(4-FLUOROPHENOXY)-1-[4-(3-PYRIDYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIEN-12-YL]-1-ETHANONE

SA12-0950 Screening compound: 2-(4-FLUOROPHENOXY)-1-[4-(3-PYRIDYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIEN-12-YL]-1-ETHANONE
SA12-0950 Screening compound: 2-(4-FLUOROPHENOXY)-1-[4-(3-PYRIDYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIEN-12-YL]-1-ETHANONE alternative view

Chemical Structure Depiction of ChemDiv screening compound SA12-0950
2-(4-FLUOROPHENOXY)-1-[4-(3-PYRIDYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIEN-12-YL]-1-ETHANONE

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

SA12-0950

Molecular Formula

C21H20FN5O2 (C21 H20 FN5 O2)

Compound Name

2-(4-FLUOROPHENOXY)-1-[4-(3-PYRIDYL)-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIEN-12-YL]-1-ETHANONE

IUPAC name

2-(4-fluorophenoxy)-1-[4-(pyridin-3-yl)-35612-tetraazatricyclo[7.2.1.0^{37}]dodeca-46-dien-12-yl]ethan-1-one

SMILES

n12c(nnc1C[C@H]1N([C@@H](C2)CC1)C(COc1ccc(F)cc1)=O)c1cnccc1

InChI

InChI=1S/C21H20FN5O2/c22-15-3-7-18(8-4-15)29-13-20(28)27-16-5-6-17(27)12-26-19(10-16)24-25-21(26)14-2-1-9-23-11-14/h1-4,7-9,11,16-17H,5-6,10,12-13H2

InChI Key

BFXKYLRAMTVMGW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32235175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.628

Distribution Coefficient, logD

0.542

Water Solubility, LogSw

-0.58

Polar Surface Area

57.014

Acid Dissociation Constant (pKa)

18.47

Base Dissociation Constant (pKb)

6.74

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.33

SA12-0950 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Ion Channels Focused Library (26372 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
Therapeutical areas:
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with SA12-0950 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA12-0950?
Check Price and Availability of SA12-0950, 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 SA12-0950 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA12-0950
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA12-0950
  • 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 SA12-0950 available by request