S018-0621 Screening compound: N-(3,4-dimethoxyphenethyl)-2-(methylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide

S018-0621 Screening compound: N-(3,4-dimethoxyphenethyl)-2-(methylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide
S018-0621 Screening compound: N-(3,4-dimethoxyphenethyl)-2-(methylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S018-0621
N-(3,4-dimethoxyphenethyl)-2-(methylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide

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

S018-0621

Molecular Formula

C21H32N2O5S (C21 H32 N2 O5 S)

Compound Name

N-(3,4-dimethoxyphenethyl)-2-(methylsulfonyl)-2-azaspiro[4.5]decane-4-carboxamide

IUPAC name

N-[2-(34-dimethoxyphenyl)ethyl]-2-methanesulfonyl-2-azaspiro[4.5]decane-4-carboxamide

SMILES

COc(ccc(CCNC(C(CN(C1)S(C)(=O)=O)C11CCCCC1)=O)c1)c1OC

InChI

InChI=1S/C21H32N2O5S/c1-27-18-8-7-16(13-19(18)28-2)9-12-22-20(24)17-14-23(29(3,25)26)15-21(17)10-5-4-6-11-21/h7-8,13,17H,4-6,9-12,14-15H2,1-3H3,(H,22,24)

InChI Key

PSHBTOAUYIIOHL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27616580

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.424

Distribution Coefficient, logD

1.424

Water Solubility, LogSw

-2.43

Polar Surface Area

71.382

Acid Dissociation Constant (pKa)

13.74

Base Dissociation Constant (pKb)

-0.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

S018-0621 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetics of Beta-Turn Motifs Library (2153 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds
  • Mimetics
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with S018-0621 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S018-0621?
Check Price and Availability of S018-0621, 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 S018-0621 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S018-0621
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S018-0621
  • 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 S018-0621 available by request