4100-1558 Screening compound: methyl 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzoate

4100-1558 Screening compound: methyl 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzoate
4100-1558 Screening compound: methyl 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-1558
methyl 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzoate

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

4100-1558

Molecular Formula

C18H15NO5 (C18 H15 NO5)

Compound Name

methyl 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enamido]benzoate

IUPAC name

methyl 2-[(2E)-3-(2H-13-benzodioxol-5-yl)prop-2-enamido]benzoate

SMILES

COC(c(cccc1)c1NC(/C=C/c(cc1)cc2c1OCO2)=O)=O

InChI

InChI=1S/C18H15NO5/c1-22-18(21)13-4-2-3-5-14(13)19-17(20)9-7-12-6-8-15-16(10-12)24-11-23-15/h2-10H,11H2,1H3,(H,19,20)

InChI Key

SERYIYNGCWBJFA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00705586

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.725

Distribution Coefficient, logD

3.707

Water Solubility, LogSw

-4.08

Polar Surface Area

60.708

Acid Dissociation Constant (pKa)

8.76

Base Dissociation Constant (pKb)

-0.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

4100-1558 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

KRAS-Targeted Library (16000 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4100-1558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-1558?
Check Price and Availability of 4100-1558, 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 4100-1558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-1558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-1558
  • 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 4100-1558 available by request