C447-0516 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide

C447-0516 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
C447-0516 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C447-0516
N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-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

C447-0516

Molecular Formula

C20H20N2O4 (C20 H20 N2 O4)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-3-oxo-2-propyl-23-dihydro-1H-isoindole-4-carboxamide

SMILES

CCCN(Cc1cccc(C(NCc(cc2)cc3c2OCO3)=O)c11)C1=O

InChI

InChI=1S/C20H20N2O4/c1-2-8-22-11-14-4-3-5-15(18(14)20(22)24)19(23)21-10-13-6-7-16-17(9-13)26-12-25-16/h3-7,9H,2,8,10-12H2,1H3,(H,21,23)

InChI Key

MYAPBPMHUFNXOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14758628

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.39

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

3.038

Distribution Coefficient, logD

3.038

Water Solubility, LogSw

-3.43

Polar Surface Area

58.664

Acid Dissociation Constant (pKa)

13.14

Base Dissociation Constant (pKb)

-3.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

C447-0516 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

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

CNS Annotated Library (688 compounds)

CNS MPO Library (28609 compounds)

Serine Proteases Inhibitors Library (32732 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
Therapeutical areas:
  • Cancer
  • Nervous system
  • 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 C447-0516 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C447-0516?
Check Price and Availability of C447-0516, 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 C447-0516 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C447-0516
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C447-0516
  • 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 C447-0516 available by request