8016-3051 Screening compound: 4-[({5-[(1-naphthyloxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-piperidino-1,3,5-triazin-2-amine

8016-3051 Screening compound: 4-[({5-[(1-naphthyloxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]-6-piperidino-1,3,5-triazin-2-amine
8016-3051 Screening compound: 4-[({5-[(1-naphthyloxy)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 8016-3051
4-[({5-[(1-naphthyloxy)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

8016-3051

Molecular Formula

C28H28N8OS (C28 H28 N8 OS)

Compound Name

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

IUPAC name

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

SMILES

Nc1nc(CSc2nnc(COc3cccc4ccccc34)n2-c2ccccc2)nc(N2CCCCC2)n1

InChI

InChI=1S/C28H28N8OS/c29-26-30-24(31-27(32-26)35-16-7-2-8-17-35)19-38-28-34-33-25(36(28)21-12-3-1-4-13-21)18-37-23-15-9-11-20-10-5-6-14-22(20)23/h1,3-6,9-15H,2,7-8,16-19H2,(H2,29,30,31,32)

InChI Key

AIVNKLRSHZWJMT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05855377

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

524.65

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.785

Distribution Coefficient, logD

5.785

Water Solubility, LogSw

-7.06

Polar Surface Area

86.705

Acid Dissociation Constant (pKa)

17.34

Base Dissociation Constant (pKb)

3.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8016-3051 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 8016-3051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-3051?
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What is the minimum amount of 8016-3051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-3051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-3051
  • 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 8016-3051 available by request