C696-0952 Screening compound: methyl 6-(2-{1-oxo-4-[(pyridin-4-yl)methyl]-1,2-dihydrophthalazin-2-yl}acetamido)-2H-1,3-benzodioxole-5-carboxylate

C696-0952 Screening compound: methyl 6-(2-{1-oxo-4-[(pyridin-4-yl)methyl]-1,2-dihydrophthalazin-2-yl}acetamido)-2H-1,3-benzodioxole-5-carboxylate
C696-0952 Screening compound: methyl 6-(2-{1-oxo-4-[(pyridin-4-yl)methyl]-1,2-dihydrophthalazin-2-yl}acetamido)-2H-1,3-benzodioxole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C696-0952
methyl 6-(2-{1-oxo-4-[(pyridin-4-yl)methyl]-1,2-dihydrophthalazin-2-yl}acetamido)-2H-1,3-benzodioxole-5-carboxylate

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

C696-0952

Molecular Formula

C25H20N4O6 (C25 H20 N4 O6)

Compound Name

methyl 6-(2-{1-oxo-4-[(pyridin-4-yl)methyl]-1,2-dihydrophthalazin-2-yl}acetamido)-2H-1,3-benzodioxole-5-carboxylate

IUPAC name

methyl 6-(2-{1-oxo-4-[(pyridin-4-yl)methyl]-12-dihydrophthalazin-2-yl}acetamido)-2H-13-benzodioxole-5-carboxylate

SMILES

COC(c(cc1OCOc1c1)c1NC(CN1N=C(Cc2ccncc2)c(cccc2)c2C1=O)=O)=O

InChI

InChI=1S/C25H20N4O6/c1-33-25(32)18-11-21-22(35-14-34-21)12-19(18)27-23(30)13-29-24(31)17-5-3-2-4-16(17)20(28-29)10-15-6-8-26-9-7-15/h2-9,11-12H,10,13-14H2,1H3,(H,27,30)

InChI Key

QVLJOHDCBNWCCQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14783632

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.46

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.154

Distribution Coefficient, logD

2.037

Water Solubility, LogSw

-3.01

Polar Surface Area

97.268

Acid Dissociation Constant (pKa)

7.93

Base Dissociation Constant (pKb)

5.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

C696-0952 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C696-0952 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C696-0952?
Check Price and Availability of C696-0952, 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 C696-0952 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C696-0952
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C696-0952
  • 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 C696-0952 available by request