4100-3901 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-9H-xanthene-9-carboxamide

4100-3901 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-9H-xanthene-9-carboxamide
4100-3901 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-9H-xanthene-9-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-3901
N-[(2H-1,3-benzodioxol-5-yl)methyl]-9H-xanthene-9-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

4100-3901

Molecular Formula

C22H17NO4 (C22 H17 NO4)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-9H-xanthene-9-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-9H-xanthene-9-carboxamide

SMILES

O=C(C1c(cccc2)c2Oc2c1cccc2)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C22H17NO4/c24-22(23-12-14-9-10-19-20(11-14)26-13-25-19)21-15-5-1-3-7-17(15)27-18-8-4-2-6-16(18)21/h1-11,21H,12-13H2,(H,23,24)

InChI Key

WVUXMYGGECAMGL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02371328

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.38

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.566

Distribution Coefficient, logD

-2.738

Water Solubility, LogSw

-3.67

Polar Surface Area

48.581

Acid Dissociation Constant (pKa)

1.10

Base Dissociation Constant (pKb)

4.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

4100-3901 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4100-3901 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-3901?
Check Price and Availability of 4100-3901, 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 4100-3901 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-3901
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-3901
  • 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 4100-3901 available by request