D442-0077 Screening compound: 4-[({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

D442-0077 Screening compound: 4-[({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline
D442-0077 Screening compound: 4-[({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline alternative view

Chemical Structure Depiction of ChemDiv screening compound D442-0077
4-[({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

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

D442-0077

Molecular Formula

C26H38N2O (C26 H38 N2 O)

Compound Name

4-[({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}amino)methyl]-N,N-dimethylaniline

IUPAC name

4-[({2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethyl}amino)methyl]-NN-dimethylaniline

SMILES

CCC(C)(C1)OCCC1(CCNCc(cc1)ccc1N(C)C)c1ccc(C)cc1

InChI

InChI=1S/C26H38N2O/c1-6-25(3)20-26(16-18-29-25,23-11-7-21(2)8-12-23)15-17-27-19-22-9-13-24(14-10-22)28(4)5/h7-14,27H,6,15-20H2,1-5H3

InChI Key

HJQBQTWMUGNATN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01897937

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.6

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.361

Distribution Coefficient, logD

4.085

Water Solubility, LogSw

-5.31

Polar Surface Area

21.964

Acid Dissociation Constant (pKa)

26.09

Base Dissociation Constant (pKb)

8.65

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.80

D442-0077 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with D442-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D442-0077?
Check Price and Availability of D442-0077, 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 D442-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D442-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D442-0077
  • 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 D442-0077 available by request