S591-0098 Screening compound: 1-(3,4-dimethoxybenzoyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine

S591-0098 Screening compound: 1-(3,4-dimethoxybenzoyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine
S591-0098 Screening compound: 1-(3,4-dimethoxybenzoyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S591-0098
1-(3,4-dimethoxybenzoyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-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

S591-0098

Molecular Formula

C21H32N2O4 (C21 H32 N2 O4)

Compound Name

1-(3,4-dimethoxybenzoyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine

IUPAC name

1-(34-dimethoxybenzoyl)-N-(2-methylpropyl)-N-(oxan-4-yl)azetidin-3-amine

SMILES

CC(C)CN(C(C1)CN1C(c(cc1)cc(OC)c1OC)=O)C1CCOCC1

InChI

InChI=1S/C21H32N2O4/c1-15(2)12-23(17-7-9-27-10-8-17)18-13-22(14-18)21(24)16-5-6-19(25-3)20(11-16)26-4/h5-6,11,15,17-18H,7-10,12-14H2,1-4H3

InChI Key

HBEBNYHTKXJFRQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31974477

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

376.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.269

Distribution Coefficient, logD

0.736

Water Solubility, LogSw

-2.63

Polar Surface Area

42.155

Acid Dissociation Constant (pKa)

26.24

Base Dissociation Constant (pKb)

8.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

66.67

S591-0098 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 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:
  • Nervous system
  • Nervous system
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S591-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S591-0098?
Check Price and Availability of S591-0098, 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 S591-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S591-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S591-0098
  • 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 S591-0098 available by request