Y031-4955 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-butyl-5-oxopyrrolidine-3-carboxamide

Y031-4955 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-butyl-5-oxopyrrolidine-3-carboxamide
Y031-4955 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-butyl-5-oxopyrrolidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-4955
N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-butyl-5-oxopyrrolidine-3-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

Y031-4955

Molecular Formula

C17H22N2O4 (C17 H22 N2 O4)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-butyl-5-oxopyrrolidine-3-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-1-butyl-5-oxopyrrolidine-3-carboxamide

SMILES

CCCCN(CC(C1)C(NCc(cc2)cc3c2OCO3)=O)C1=O

InChI

InChI=1S/C17H22N2O4/c1-2-3-6-19-10-13(8-16(19)20)17(21)18-9-12-4-5-14-15(7-12)23-11-22-14/h4-5,7,13H,2-3,6,8-11H2,1H3,(H,18,21)/t13-/m1/s1

InChI Key

UZAGMWRRMMVJQI-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD08092505

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

318.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.403

Distribution Coefficient, logD

1.403

Water Solubility, LogSw

-2.08

Polar Surface Area

59.213

Acid Dissociation Constant (pKa)

13.93

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.90

Y031-4955 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CNS MPO Library (28609 compounds)

CORONAVIRUS Library (20774 compounds)

PLpro Library (6343 compounds)

Soluble Diversity Library (15920 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with Y031-4955 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-4955?
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What is the minimum amount of Y031-4955 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-4955
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-4955
  • 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 Y031-4955 available by request