M400-0068 Screening compound: 4-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide

M400-0068 Screening compound: 4-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
M400-0068 Screening compound: 4-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound M400-0068
4-[(3-ethoxy-2-hydroxyphenyl)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

M400-0068

Molecular Formula

C27H30N2O4 (C27 H30 N2 O4)

Compound Name

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

IUPAC name

4-[(3-ethoxy-2-hydroxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-2345-tetrahydro-14-benzoxazepine-7-carboxamide

SMILES

CCOc1cccc(CN2Cc(cc(cc3)C(NCc4ccc(C)cc4)=O)c3OCC2)c1O

InChI

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

InChI Key

SEOHAYZLSUZTPU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30464756

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.55

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.743

Distribution Coefficient, logD

4.041

Water Solubility, LogSw

-4.31

Polar Surface Area

59.018

Acid Dissociation Constant (pKa)

10.50

Base Dissociation Constant (pKb)

8.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.63

M400-0068 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with M400-0068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound M400-0068?
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What is the minimum amount of M400-0068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for M400-0068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for M400-0068
  • 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 M400-0068 available by request