S554-0808 Screening compound: N-{[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-3-(trifluoromethyl)benzamide

S554-0808 Screening compound: N-{[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-3-(trifluoromethyl)benzamide
S554-0808 Screening compound: N-{[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-3-(trifluoromethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S554-0808
N-{[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-3-(trifluoromethyl)benzamide

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

S554-0808

Molecular Formula

C21H16F3N5O2 (C21 H16 F3 N5 O2)

Compound Name

N-{[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-3-(trifluoromethyl)benzamide

IUPAC name

N-{[6-(4-methoxyphenyl)-[124]triazolo[43-b]pyridazin-3-yl]methyl}-3-(trifluoromethyl)benzamide

SMILES

COc(cc1)ccc1-c(cc1)nn2c1nnc2CNC(c1cccc(C(F)(F)F)c1)=O

InChI

InChI=1S/C21H16F3N5O2/c1-31-16-7-5-13(6-8-16)17-9-10-18-26-27-19(29(18)28-17)12-25-20(30)14-3-2-4-15(11-14)21(22,23)24/h2-11H,12H2,1H3,(H,25,30)

InChI Key

JFFHZTLWMAPRSY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29011041

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.417

Distribution Coefficient, logD

3.417

Water Solubility, LogSw

-3.85

Polar Surface Area

65.330

Acid Dissociation Constant (pKa)

11.27

Base Dissociation Constant (pKb)

0.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

S554-0808 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

Aurora A-B Kinases Targeted Library (9426 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Agro:
  • Agro
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with S554-0808 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S554-0808?
Check Price and Availability of S554-0808, 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 S554-0808 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S554-0808
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S554-0808
  • 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 S554-0808 available by request