D122-0085 Screening compound: ethyl 4-({5-[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}methyl)benzoate

D122-0085 Screening compound: ethyl 4-({5-[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}methyl)benzoate
D122-0085 Screening compound: ethyl 4-({5-[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}methyl)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D122-0085
ethyl 4-({5-[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}methyl)benzoate

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

D122-0085

Molecular Formula

C25H25FN6O5S (C25 H25 FN6 O5 S)

Compound Name

ethyl 4-({5-[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}methyl)benzoate

IUPAC name

ethyl 4-({5-[1-(2-fluorobenzenesulfonyl)piperidin-4-yl]-7-hydroxy-3H-[123]triazolo[45-d]pyrimidin-3-yl}methyl)benzoate

SMILES

CCOC(c1ccc(Cn(c2nc(C(CC3)CCN3S(c(cccc3)c3F)(=O)=O)n3)nnc2c3O)cc1)=O

InChI

InChI=1S/C25H25FN6O5S/c1-2-37-25(34)18-9-7-16(8-10-18)15-32-23-21(29-30-32)24(33)28-22(27-23)17-11-13-31(14-12-17)38(35,36)20-6-4-3-5-19(20)26/h3-10,17H,2,11-15H2,1H3,(H,27,28,33)

InChI Key

LXHMJZKAQWAFEQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14812191

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.58

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.160

Distribution Coefficient, logD

2.706

Water Solubility, LogSw

-3.10

Polar Surface Area

115.018

Acid Dissociation Constant (pKa)

7.13

Base Dissociation Constant (pKb)

1.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

D122-0085 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

C-Met Library (15277 compounds)

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D122-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D122-0085?
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What is the minimum amount of D122-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D122-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D122-0085
  • 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 D122-0085 available by request