F071-0842 Screening compound: 2-{5-amino-4-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(methylsulfanyl)-1H-pyrazol-1-yl}-N-tert-butylacetamide

F071-0842 Screening compound: 2-{5-amino-4-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(methylsulfanyl)-1H-pyrazol-1-yl}-N-tert-butylacetamide
F071-0842 Screening compound: 2-{5-amino-4-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(methylsulfanyl)-1H-pyrazol-1-yl}-N-tert-butylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F071-0842
2-{5-amino-4-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(methylsulfanyl)-1H-pyrazol-1-yl}-N-tert-butylacetamide

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

F071-0842

Molecular Formula

C19H22N6O4S (C19 H22 N6 O4 S)

Compound Name

2-{5-amino-4-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-3-(methylsulfanyl)-1H-pyrazol-1-yl}-N-tert-butylacetamide

IUPAC name

2-{5-amino-4-[3-(2H-13-benzodioxol-5-yl)-124-oxadiazol-5-yl]-3-(methylsulfanyl)-1H-pyrazol-1-yl}-N-tert-butylacetamide

SMILES

CC(C)(C)NC(Cn(c(N)c1-c2nc(-c(cc3)cc4c3OCO4)no2)nc1SC)=O

InChI

InChI=1S/C19H22N6O4S/c1-19(2,3)22-13(26)8-25-15(20)14(18(23-25)30-4)17-21-16(24-29-17)10-5-6-11-12(7-10)28-9-27-11/h5-7H,8-9,20H2,1-4H3,(H,22,26)

InChI Key

CNMKYCBQOUQFIO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27099058

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.116

Distribution Coefficient, logD

3.116

Water Solubility, LogSw

-3.25

Polar Surface Area

105.414

Acid Dissociation Constant (pKa)

15.39

Base Dissociation Constant (pKb)

4.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

F071-0842 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 F071-0842 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F071-0842?
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What is the minimum amount of F071-0842 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F071-0842
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F071-0842
  • 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 F071-0842 available by request