3406-0401 Screening compound: ethyl 1,14-dimethyl-4,10-di(1-naphthyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-carboxylate

3406-0401 Screening compound: ethyl 1,14-dimethyl-4,10-di(1-naphthyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-carboxylate
3406-0401 Screening compound: ethyl 1,14-dimethyl-4,10-di(1-naphthyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3406-0401
ethyl 1,14-dimethyl-4,10-di(1-naphthyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-carboxylate

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

3406-0401

Molecular Formula

C37H30N2O6 (C37 H30 N2 O6)

Compound Name

ethyl 1,14-dimethyl-4,10-di(1-naphthyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.0~2,6~.0~8,12~]tetradec-13-ene-13-carboxylate

IUPAC name

ethyl 114-dimethyl-410-bis(naphthalen-1-yl)-35911-tetraoxo-410-diazatetracyclo[5.5.2.0^{26}.0^{812}]tetradec-13-ene-13-carboxylate

SMILES

CCOC(C(C(C)(C(C1C(N2c3cccc4ccccc34)=O)C2=O)C2C(N3c4cccc5ccccc45)=O)=C(C)C1C2C3=O)=O

InChI

InChI=1S/C37H30N2O6/c1-4-45-36(44)29-19(2)26-27-30(34(42)38(32(27)40)24-17-9-13-20-11-5-7-15-22(20)24)37(29,3)31-28(26)33(41)39(35(31)43)25-18-10-14-21-12-6-8-16-23(21)25/h5-18,26-28,30-31H,4H2,1-3H3

InChI Key

LKBLUWVWXAAGDC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00308742

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

598.66

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.471

Distribution Coefficient, logD

4.471

Water Solubility, LogSw

-4.45

Polar Surface Area

77.243

Acid Dissociation Constant (pKa)

16.04

Base Dissociation Constant (pKb)

-8.70

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

27.00

3406-0401 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 3406-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3406-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3406-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3406-0401
  • 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 3406-0401 available by request