4994-0676 Screening compound: 3-[2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamido]phenyl (2E)-3-phenylprop-2-enoate

4994-0676 Screening compound: 3-[2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamido]phenyl (2E)-3-phenylprop-2-enoate
4994-0676 Screening compound: 3-[2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamido]phenyl (2E)-3-phenylprop-2-enoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4994-0676
3-[2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamido]phenyl (2E)-3-phenylprop-2-enoate

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

4994-0676

Molecular Formula

C26H21N3O4 (C26 H21 N3 O4)

Compound Name

3-[2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamido]phenyl (2E)-3-phenylprop-2-enoate

IUPAC name

3-[2-(3-methyl-4-oxo-34-dihydrophthalazin-1-yl)acetamido]phenyl (2E)-3-phenylprop-2-enoate

SMILES

CN1N=C(CC(Nc2cc(OC(/C=C/c3ccccc3)=O)ccc2)=O)c(cccc2)c2C1=O

InChI

InChI=1S/C26H21N3O4/c1-29-26(32)22-13-6-5-12-21(22)23(28-29)17-24(30)27-19-10-7-11-20(16-19)33-25(31)15-14-18-8-3-2-4-9-18/h2-16H,17H2,1H3,(H,27,30)

InChI Key

XDLRADRYHRKDBW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02914642

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.47

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.752

Distribution Coefficient, logD

3.752

Water Solubility, LogSw

-4.16

Polar Surface Area

69.982

Acid Dissociation Constant (pKa)

11.58

Base Dissociation Constant (pKb)

-0.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.70

4994-0676 in Drug Discovery

Included in Screening Libraries

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

Aurora A-B Kinases Targeted Library (9426 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4994-0676 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4994-0676?
Check Price and Availability of 4994-0676, 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 4994-0676 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4994-0676
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4994-0676
  • 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 4994-0676 available by request