M400-0081 Screening compound: 4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

M400-0081 Screening compound: 4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
M400-0081 Screening compound: 4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M400-0081
4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

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

M400-0081

Molecular Formula

C27H30N2O4 (C27 H30 N2 O4)

Compound Name

4-[(2,5-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

IUPAC name

4-[(25-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-2345-tetrahydro-14-benzoxazepine-7-carboxamide

SMILES

Cc1ccc(CNC(c(cc2)cc3c2OCCN(Cc(cc(cc2)OC)c2OC)C3)=O)cc1

InChI

InChI=1S/C27H30N2O4/c1-19-4-6-20(7-5-19)16-28-27(30)21-8-10-26-22(14-21)17-29(12-13-33-26)18-23-15-24(31-2)9-11-25(23)32-3/h4-11,14-15H,12-13,16-18H2,1-3H3,(H,28,30)

InChI Key

XJVSNBRVHCTEKH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30466242

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.492

Distribution Coefficient, logD

3.526

Water Solubility, LogSw

-4.26

Polar Surface Area

51.503

Acid Dissociation Constant (pKa)

11.31

Base Dissociation Constant (pKb)

8.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.63

M400-0081 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

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

CNS Targets (44014 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with M400-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M400-0081?
Check Price and Availability of M400-0081, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of M400-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M400-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M400-0081
  • 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 M400-0081 available by request