K786-5313 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(butan-2-yl)-5-oxopyrrolidine-2-carboxamide

K786-5313 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(butan-2-yl)-5-oxopyrrolidine-2-carboxamide
K786-5313 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(butan-2-yl)-5-oxopyrrolidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-5313
N-[(2H-1,3-benzodioxol-5-yl)methyl]-1-(butan-2-yl)-5-oxopyrrolidine-2-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

K786-5313

Molecular Formula

C17H22N2O4 (C17 H22 N2 O4)

Compound Name

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

IUPAC name

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

SMILES

CCC(C)N(C(CC1)C(NCc(cc2)cc3c2OCO3)=O)C1=O

InChI

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

InChI Key

QMYKOBWFYJNVCQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15101236

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

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.624

Distribution Coefficient, logD

1.624

Water Solubility, LogSw

-2.18

Polar Surface Area

58.120

Acid Dissociation Constant (pKa)

14.10

Base Dissociation Constant (pKb)

-0.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.90

K786-5313 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anti-Inflammatory Library (24602 compounds)

Antiviral Annotated Library (21441 compounds)

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

CNS MPO Library (28609 compounds)

CORONAVIRUS Library (20774 compounds)

Dark Chemical Matter Library (18430 compounds)

Human Proteases Annotated Library (2868 compounds)

PLpro Library (6343 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Immune system
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with K786-5313 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-5313?
Check Price and Availability of K786-5313, 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 K786-5313 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-5313
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-5313
  • 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 K786-5313 available by request