S534-0499 Screening compound: 1-(3,4-dimethoxybenzoyl)-2-[(morpholin-4-yl)methyl]azepane

S534-0499 Screening compound: 1-(3,4-dimethoxybenzoyl)-2-[(morpholin-4-yl)methyl]azepane
S534-0499 Screening compound: 1-(3,4-dimethoxybenzoyl)-2-[(morpholin-4-yl)methyl]azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound S534-0499
1-(3,4-dimethoxybenzoyl)-2-[(morpholin-4-yl)methyl]azepane

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

S534-0499

Molecular Formula

C20H30N2O4 (C20 H30 N2 O4)

Compound Name

1-(3,4-dimethoxybenzoyl)-2-[(morpholin-4-yl)methyl]azepane

IUPAC name

1-(34-dimethoxybenzoyl)-2-[(morpholin-4-yl)methyl]azepane

SMILES

COc(ccc(C(N1C(CN2CCOCC2)CCCCC1)=O)c1)c1OC

InChI

InChI=1S/C20H30N2O4/c1-24-18-8-7-16(14-19(18)25-2)20(23)22-9-5-3-4-6-17(22)15-21-10-12-26-13-11-21/h7-8,14,17H,3-6,9-13,15H2,1-2H3/t17-/m1/s1

InChI Key

XRGLCFOYSQVCAL-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD31982040

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.794

Distribution Coefficient, logD

1.790

Water Solubility, LogSw

-2.05

Polar Surface Area

43.766

Acid Dissociation Constant (pKa)

26.90

Base Dissociation Constant (pKb)

5.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

65.00

S534-0499 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • GPCR
  • Ion Channels
  • Ion Channels
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S534-0499 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S534-0499?
Check Price and Availability of S534-0499, 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 S534-0499 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S534-0499
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S534-0499
  • 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 S534-0499 available by request