F804-1031 Screening compound: methyl 2-{2-[6-(tert-butylsulfanyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamido}benzoate

F804-1031 Screening compound: methyl 2-{2-[6-(tert-butylsulfanyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamido}benzoate
F804-1031 Screening compound: methyl 2-{2-[6-(tert-butylsulfanyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound F804-1031
methyl 2-{2-[6-(tert-butylsulfanyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamido}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

F804-1031

Molecular Formula

C19H21N5O4S (C19 H21 N5 O4 S)

Compound Name

methyl 2-{2-[6-(tert-butylsulfanyl)-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamido}benzoate

IUPAC name

methyl 2-{2-[6-(tert-butylsulfanyl)-3-oxo-2H3H-[124]triazolo[43-b]pyridazin-2-yl]acetamido}benzoate

SMILES

CC(C)(C)SC(C=CC1=NN2CC(Nc(cccc3)c3C(OC)=O)=O)=NN1C2=O

InChI

InChI=1S/C19H21N5O4S/c1-19(2,3)29-16-10-9-14-21-23(18(27)24(14)22-16)11-15(25)20-13-8-6-5-7-12(13)17(26)28-4/h5-10H,11H2,1-4H3,(H,20,25)

InChI Key

WRERMRALXNJWLW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27192235

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.47

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.083

Distribution Coefficient, logD

3.078

Water Solubility, LogSw

-3.40

Polar Surface Area

89.073

Acid Dissociation Constant (pKa)

9.34

Base Dissociation Constant (pKb)

-1.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

F804-1031 in Drug Discovery

Included in Screening Libraries

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

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with F804-1031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F804-1031?
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What is the minimum amount of F804-1031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F804-1031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F804-1031
  • 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 F804-1031 available by request