D442-0139 Screening compound: {2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}(1-phenylethyl)amine

D442-0139 Screening compound: {2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}(1-phenylethyl)amine
D442-0139 Screening compound: {2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}(1-phenylethyl)amine alternative view

Chemical Structure Depiction of ChemDiv screening compound D442-0139
{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}(1-phenylethyl)amine

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

D442-0139

Molecular Formula

C25H35NO (C25 H35 NO)

Compound Name

{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}(1-phenylethyl)amine

IUPAC name

{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}(1-phenylethyl)amine

SMILES

CC(C)C(C1)OCCC1(CCNC(C)c1ccccc1)c1ccc(C)cc1

InChI

InChI=1S/C25H35NO/c1-19(2)24-18-25(15-17-27-24,23-12-10-20(3)11-13-23)14-16-26-21(4)22-8-6-5-7-9-22/h5-13,19,21,24,26H,14-18H2,1-4H3

InChI Key

NKGXTFCIHUTLTA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03661311

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.56

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.866

Distribution Coefficient, logD

4.494

Water Solubility, LogSw

-5.72

Polar Surface Area

18.574

Acid Dissociation Constant (pKa)

25.85

Base Dissociation Constant (pKb)

8.75

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

52.00

D442-0139 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Nervous system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with D442-0139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D442-0139?
Check Price and Availability of D442-0139, 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 D442-0139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D442-0139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D442-0139
  • 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 D442-0139 available by request