8014-1718 Screening compound: ethyl 3-({4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl}amino)-3-(4-methylphenyl)propanoate

8014-1718 Screening compound: ethyl 3-({4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl}amino)-3-(4-methylphenyl)propanoate
8014-1718 Screening compound: ethyl 3-({4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl}amino)-3-(4-methylphenyl)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-1718
ethyl 3-({4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl}amino)-3-(4-methylphenyl)propanoate

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

8014-1718

Molecular Formula

C29H26F6N6O2 (C29 H26 F6 N6 O2)

Compound Name

ethyl 3-({4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl}amino)-3-(4-methylphenyl)propanoate

IUPAC name

ethyl 3-{[46-bis({[3-(trifluoromethyl)phenyl]amino})-135-triazin-2-yl]amino}-3-(4-methylphenyl)propanoate

SMILES

CCOC(CC(c1ccc(C)cc1)Nc1nc(Nc2cccc(C(F)(F)F)c2)nc(Nc2cc(C(F)(F)F)ccc2)n1)=O

InChI

InChI=1S/C29H26F6N6O2/c1-3-43-24(42)16-23(18-12-10-17(2)11-13-18)38-27-40-25(36-21-8-4-6-19(14-21)28(30,31)32)39-26(41-27)37-22-9-5-7-20(15-22)29(33,34)35/h4-15,23H,3,16H2,1-2H3,(H3,36,37,38,39,40,41)/t23-/m0/s1

InChI Key

ISVUUOARHIHRGQ-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD03767917

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

604.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

9.339

Distribution Coefficient, logD

9.329

Water Solubility, LogSw

-5.68

Polar Surface Area

81.356

Acid Dissociation Constant (pKa)

14.30

Base Dissociation Constant (pKb)

5.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.14

8014-1718 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 8014-1718 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-1718?
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What is the minimum amount of 8014-1718 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-1718
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-1718
  • 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 8014-1718 available by request