D065-0052 Screening compound: 4-[5-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]pyridine

D065-0052 Screening compound: 4-[5-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]pyridine
D065-0052 Screening compound: 4-[5-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]pyridine alternative view

Chemical Structure Depiction of ChemDiv screening compound D065-0052
4-[5-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]pyridine

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

D065-0052

Molecular Formula

C22H24N6O3S (C22 H24 N6 O3 S)

Compound Name

4-[5-({[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]pyridine

IUPAC name

4-[5-({[3-(34-dimethoxyphenyl)-124-oxadiazol-5-yl]methyl}sulfanyl)-4-(2-methylpropyl)-4H-124-triazol-3-yl]pyridine

SMILES

CC(C)Cn1c(SCc2nc(-c(cc3)cc(OC)c3OC)no2)nnc1-c1ccncc1

InChI

InChI=1S/C22H24N6O3S/c1-14(2)12-28-21(15-7-9-23-10-8-15)25-26-22(28)32-13-19-24-20(27-31-19)16-5-6-17(29-3)18(11-16)30-4/h5-11,14H,12-13H2,1-4H3

InChI Key

BTLGWMSCSOJUJZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811677

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.244

Distribution Coefficient, logD

4.243

Water Solubility, LogSw

-4.21

Polar Surface Area

80.273

Acid Dissociation Constant (pKa)

19.83

Base Dissociation Constant (pKb)

4.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

D065-0052 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D065-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D065-0052?
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What is the minimum amount of D065-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D065-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D065-0052
  • 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 D065-0052 available by request