S534-0394 Screening compound: N-(4-methoxybenzyl)-2-(morpholinomethyl)-1-azepanecarboxamide

S534-0394 Screening compound: N-(4-methoxybenzyl)-2-(morpholinomethyl)-1-azepanecarboxamide
S534-0394 Screening compound: N-(4-methoxybenzyl)-2-(morpholinomethyl)-1-azepanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S534-0394
N-(4-methoxybenzyl)-2-(morpholinomethyl)-1-azepanecarboxamide

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

S534-0394

Molecular Formula

C20H31N3O3 (C20 H31 N3 O3)

Compound Name

N-(4-methoxybenzyl)-2-(morpholinomethyl)-1-azepanecarboxamide

IUPAC name

N-[(4-methoxyphenyl)methyl]-2-[(morpholin-4-yl)methyl]azepane-1-carboxamide

SMILES

COc1ccc(CNC(N2C(CN3CCOCC3)CCCCC2)=O)cc1

InChI

InChI=1S/C20H31N3O3/c1-25-19-8-6-17(7-9-19)15-21-20(24)23-10-4-2-3-5-18(23)16-22-11-13-26-14-12-22/h6-9,18H,2-5,10-16H2,1H3,(H,21,24)/t18-/m1/s1

InChI Key

TZRBLCJSAOYJMD-GOSISDBHSA-N

MDL Number (MFCD)

MFCD30466531

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.162

Distribution Coefficient, logD

1.466

Water Solubility, LogSw

-2.49

Polar Surface Area

46.192

Acid Dissociation Constant (pKa)

15.97

Base Dissociation Constant (pKb)

8.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

65.00

S534-0394 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S534-0394 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S534-0394?
Check Price and Availability of S534-0394, 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 S534-0394 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S534-0394
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S534-0394
  • 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 S534-0394 available by request