C186-0457 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide

C186-0457 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide
C186-0457 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C186-0457
N-(2H-1,3-benzodioxol-5-yl)-2-{5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-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

C186-0457

Molecular Formula

C23H26N4O6S2 (C23 H26 N4 O6 S2)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-2-{5-[(3,5-dimethylpiperidin-1-yl)sulfonyl]-6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}acetamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-{5-[(35-dimethylpiperidin-1-yl)sulfonyl]-6-methyl-4-oxo-3H4H-thieno[23-d]pyrimidin-3-yl}acetamide

SMILES

CC(CC(C)C1)CN1S(c1c(C)sc(N=CN2CC(Nc(cc3)cc4c3OCO4)=O)c1C2=O)(=O)=O

InChI

InChI=1S/C23H26N4O6S2/c1-13-6-14(2)9-27(8-13)35(30,31)21-15(3)34-22-20(21)23(29)26(11-24-22)10-19(28)25-16-4-5-17-18(7-16)33-12-32-17/h4-5,7,11,13-14H,6,8-10,12H2,1-3H3,(H,25,28)

InChI Key

CZYRSKNGKQDEIA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14724502

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.61

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.991

Distribution Coefficient, logD

2.991

Water Solubility, LogSw

-3.43

Polar Surface Area

98.084

Acid Dissociation Constant (pKa)

11.63

Base Dissociation Constant (pKb)

1.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.50

C186-0457 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 C186-0457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C186-0457?
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What is the minimum amount of C186-0457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C186-0457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C186-0457
  • 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 C186-0457 available by request