S554-0398 Screening compound: N-{[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-3-(3-methoxyphenyl)propanamide

S554-0398 Screening compound: N-{[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-3-(3-methoxyphenyl)propanamide
S554-0398 Screening compound: N-{[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-3-(3-methoxyphenyl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S554-0398
N-{[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl}-3-(3-methoxyphenyl)propanamide

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

S554-0398

Molecular Formula

C22H20FN5O2 (C22 H20 FN5 O2)

Compound Name

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

IUPAC name

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

SMILES

COc1cccc(CCC(NCc2nnc(cc3)n2nc3-c(cc2)ccc2F)=O)c1

InChI

InChI=1S/C22H20FN5O2/c1-30-18-4-2-3-15(13-18)5-12-22(29)24-14-21-26-25-20-11-10-19(27-28(20)21)16-6-8-17(23)9-7-16/h2-4,6-11,13H,5,12,14H2,1H3,(H,24,29)

InChI Key

ZZAGCPTVXJRHMI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29010999

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.070

Distribution Coefficient, logD

3.070

Water Solubility, LogSw

-3.39

Polar Surface Area

65.117

Acid Dissociation Constant (pKa)

12.71

Base Dissociation Constant (pKb)

1.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

S554-0398 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with S554-0398 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S554-0398?
Check Price and Availability of S554-0398, 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 S554-0398 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S554-0398
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S554-0398
  • 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 S554-0398 available by request