S421-0402 Screening compound: 3-[2-(cyclopropylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidinecarboxamide

S421-0402 Screening compound: 3-[2-(cyclopropylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidinecarboxamide
S421-0402 Screening compound: 3-[2-(cyclopropylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S421-0402
3-[2-(cyclopropylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidinecarboxamide

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

S421-0402

Molecular Formula

C18H23N3O4 (C18 H23 N3 O4)

Compound Name

3-[2-(cyclopropylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidinecarboxamide

IUPAC name

3-[(cyclopropylcarbamoyl)methyl]-N-(23-dihydro-14-benzodioxin-6-yl)pyrrolidine-1-carboxamide

SMILES

O=C(CC(CC1)CN1C(Nc(cc1)cc2c1OCCO2)=O)NC1CC1

InChI

InChI=1S/C18H23N3O4/c22-17(19-13-1-2-13)9-12-5-6-21(11-12)18(23)20-14-3-4-15-16(10-14)25-8-7-24-15/h3-4,10,12-13H,1-2,5-9,11H2,(H,19,22)(H,20,23)/t12-/m0/s1

InChI Key

SBLYUJNIBCWVBI-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD29008828

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

345.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.024

Distribution Coefficient, logD

1.024

Water Solubility, LogSw

-2.07

Polar Surface Area

66.086

Acid Dissociation Constant (pKa)

12.72

Base Dissociation Constant (pKb)

0.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

S421-0402 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • GPCR
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S421-0402 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S421-0402?
Check Price and Availability of S421-0402, 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 S421-0402 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S421-0402
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S421-0402
  • 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 S421-0402 available by request