C429-0137 Screening compound: 3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[(furan-2-yl)methyl]-2,3-dihydro-1H-isoindol-1-one

C429-0137 Screening compound: 3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[(furan-2-yl)methyl]-2,3-dihydro-1H-isoindol-1-one
C429-0137 Screening compound: 3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[(furan-2-yl)methyl]-2,3-dihydro-1H-isoindol-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C429-0137
3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[(furan-2-yl)methyl]-2,3-dihydro-1H-isoindol-1-one

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

C429-0137

Molecular Formula

C21H18N2O4 (C21 H18 N2 O4)

Compound Name

3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[(furan-2-yl)methyl]-2,3-dihydro-1H-isoindol-1-one

IUPAC name

3-[(23-dihydro-14-benzodioxin-6-yl)amino]-2-[(furan-2-yl)methyl]-23-dihydro-1H-isoindol-1-one

SMILES

O=C(c1c2cccc1)N(Cc1ccco1)C2Nc(cc1)cc2c1OCCO2

InChI

InChI=1S/C21H18N2O4/c24-21-17-6-2-1-5-16(17)20(23(21)13-15-4-3-9-25-15)22-14-7-8-18-19(12-14)27-11-10-26-18/h1-9,12,20,22H,10-11,13H2/t20-/m1/s1

InChI Key

SNTABAPGZCAQGC-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD14755984

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.652

Distribution Coefficient, logD

2.652

Water Solubility, LogSw

-3.30

Polar Surface Area

48.574

Acid Dissociation Constant (pKa)

16.60

Base Dissociation Constant (pKb)

6.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

C429-0137 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

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

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C429-0137 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C429-0137?
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What is the minimum amount of C429-0137 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C429-0137
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C429-0137
  • 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 C429-0137 available by request