8016-3047 Screening compound: 4-[({5-[(benzylsulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-piperidino-1,3,5-triazin-2-amine

8016-3047 Screening compound: 4-[({5-[(benzylsulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-piperidino-1,3,5-triazin-2-amine
8016-3047 Screening compound: 4-[({5-[(benzylsulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-piperidino-1,3,5-triazin-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-3047
4-[({5-[(benzylsulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-piperidino-1,3,5-triazin-2-amine

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

8016-3047

Molecular Formula

C25H28N8S2 (C25 H28 N8 S2)

Compound Name

4-[({5-[(benzylsulfanyl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-piperidino-1,3,5-triazin-2-amine

IUPAC name

4-[({5-[(benzylsulfanyl)methyl]-4-phenyl-4H-124-triazol-3-yl}sulfanyl)methyl]-6-(piperidin-1-yl)-135-triazin-2-amine

SMILES

Nc1nc(CSc2nnc(CSCc3ccccc3)n2-c2ccccc2)nc(N2CCCCC2)n1

InChI

InChI=1S/C25H28N8S2/c26-23-27-21(28-24(29-23)32-14-8-3-9-15-32)17-35-25-31-30-22(33(25)20-12-6-2-7-13-20)18-34-16-19-10-4-1-5-11-19/h1-2,4-7,10-13H,3,8-9,14-18H2,(H2,26,27,28,29)

InChI Key

LMXZIHCKTCSZNO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05855373

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.68

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.971

Distribution Coefficient, logD

4.971

Water Solubility, LogSw

-4.77

Polar Surface Area

79.391

Acid Dissociation Constant (pKa)

17.34

Base Dissociation Constant (pKb)

3.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

8016-3047 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-3047 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8016-3047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-3047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-3047
  • 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 8016-3047 available by request