P181-0516 Screening compound: N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl}-2H-1,3-benzodioxole-5-carboxamide

P181-0516 Screening compound: N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl}-2H-1,3-benzodioxole-5-carboxamide
P181-0516 Screening compound: N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl}-2H-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P181-0516
N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl}-2H-1,3-benzodioxole-5-carboxamide

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

P181-0516

Molecular Formula

C21H15N3O4S (C21 H15 N3 O4 S)

Compound Name

N-{2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl}-2H-1,3-benzodioxole-5-carboxamide

IUPAC name

N-{2-[3-(4-methylphenyl)-124-oxadiazol-5-yl]thiophen-3-yl}-2H-13-benzodioxole-5-carboxamide

SMILES

Cc(cc1)ccc1-c1noc(-c(scc2)c2NC(c(cc2)cc3c2OCO3)=O)n1

InChI

InChI=1S/C21H15N3O4S/c1-12-2-4-13(5-3-12)19-23-21(28-24-19)18-15(8-9-29-18)22-20(25)14-6-7-16-17(10-14)27-11-26-16/h2-10H,11H2,1H3,(H,22,25)

InChI Key

AUNVFSFTGBIDKB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27568260

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.165

Distribution Coefficient, logD

5.165

Water Solubility, LogSw

-5.02

Polar Surface Area

72.171

Acid Dissociation Constant (pKa)

12.60

Base Dissociation Constant (pKb)

-5.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

P181-0516 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 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:
  • Cancer
  • 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 P181-0516 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P181-0516?
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What is the minimum amount of P181-0516 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P181-0516
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P181-0516
  • 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 P181-0516 available by request