F804-0018 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-(6-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

F804-0018 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-(6-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
F804-0018 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-(6-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F804-0018
N-(2H-1,3-benzodioxol-5-yl)-2-(6-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

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

F804-0018

Molecular Formula

C21H16ClN5O4S (C21 H16 ClN5 O4 S)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-2-(6-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H,3H-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-(6-{[(4-chlorophenyl)methyl]sulfanyl}-3-oxo-2H3H-[124]triazolo[43-b]pyridazin-2-yl)acetamide

SMILES

O=C(CN(C1=O)N=C(C=C2)N1N=C2SCc(cc1)ccc1Cl)Nc(cc1)cc2c1OCO2

InChI

InChI=1S/C21H16ClN5O4S/c22-14-3-1-13(2-4-14)11-32-20-8-7-18-24-26(21(29)27(18)25-20)10-19(28)23-15-5-6-16-17(9-15)31-12-30-16/h1-9H,10-12H2,(H,23,28)

InChI Key

NNQGTOFATXSLBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD11996438

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.91

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.873

Distribution Coefficient, logD

3.873

Water Solubility, LogSw

-4.45

Polar Surface Area

85.441

Acid Dissociation Constant (pKa)

11.94

Base Dissociation Constant (pKb)

3.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

F804-0018 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • 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 F804-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F804-0018?
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What is the minimum amount of F804-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F804-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F804-0018
  • 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 F804-0018 available by request