S436-0113 Screening compound: 6-methyl-2-{3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl}-4H,5H-pyrazolo[1,5-a]pyrazin-4-one

S436-0113 Screening compound: 6-methyl-2-{3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl}-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
S436-0113 Screening compound: 6-methyl-2-{3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl}-4H,5H-pyrazolo[1,5-a]pyrazin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S436-0113
6-methyl-2-{3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl}-4H,5H-pyrazolo[1,5-a]pyrazin-4-one

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

S436-0113

Molecular Formula

C20H20N6O3S (C20 H20 N6 O3 S)

Compound Name

6-methyl-2-{3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-5-yl}-4H,5H-pyrazolo[1,5-a]pyrazin-4-one

IUPAC name

6-methyl-2-{3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]-124-oxadiazol-5-yl}-4H5H-pyrazolo[15-a]pyrazin-4-one

SMILES

Cc1c(C(N(CCC2)CC2c2noc(-c3nn(C=C(C)NC4=O)c4c3)n2)=O)scc1

InChI

InChI=1S/C20H20N6O3S/c1-11-5-7-30-16(11)20(28)25-6-3-4-13(10-25)17-22-19(29-24-17)14-8-15-18(27)21-12(2)9-26(15)23-14/h5,7-9,13H,3-4,6,10H2,1-2H3,(H,21,27)/t13-/m0/s1

InChI Key

FZJUEGMNOUERPG-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD29006407

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.150

Distribution Coefficient, logD

2.111

Water Solubility, LogSw

-2.81

Polar Surface Area

86.786

Acid Dissociation Constant (pKa)

8.42

Base Dissociation Constant (pKb)

-0.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

S436-0113 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Immunological Library (6760 compounds)

PD-1/L1 Library (498 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Cancer
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system
Targets:
  • GPCR
  • Others
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with S436-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S436-0113?
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What is the minimum amount of S436-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S436-0113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S436-0113
  • 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 S436-0113 available by request