D226-0104 Screening compound: 3-methyl-7-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

D226-0104 Screening compound: 3-methyl-7-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
D226-0104 Screening compound: 3-methyl-7-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound D226-0104
3-methyl-7-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

D226-0104

Molecular Formula

C17H23N7O2S2 (C17 H23 N7 O2 S2)

Compound Name

3-methyl-7-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-8-(piperidin-1-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione

IUPAC name

3-methyl-7-{3-[(5-methyl-134-thiadiazol-2-yl)sulfanyl]propyl}-8-(piperidin-1-yl)-2367-tetrahydro-1H-purine-26-dione

SMILES

Cc1nnc(SCCCn2c(N3CCCCC3)nc(N(C)C(N3)=O)c2C3=O)s1

InChI

InChI=1S/C17H23N7O2S2/c1-11-20-21-17(28-11)27-10-6-9-24-12-13(22(2)16(26)19-14(12)25)18-15(24)23-7-4-3-5-8-23/h3-10H2,1-2H3,(H,19,25,26)

InChI Key

NBMNVSIJFWSQHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06406124

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.579

Distribution Coefficient, logD

2.579

Water Solubility, LogSw

-2.70

Polar Surface Area

77.261

Acid Dissociation Constant (pKa)

11.46

Base Dissociation Constant (pKb)

3.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

58.80

D226-0104 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Protein-Protein Interaction Library (218420 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with D226-0104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D226-0104?
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What is the minimum amount of D226-0104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D226-0104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D226-0104
  • 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 D226-0104 available by request