C696-0431 Screening compound: 1-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-4-[(pyridin-4-yl)methyl]phthalazine

C696-0431 Screening compound: 1-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-4-[(pyridin-4-yl)methyl]phthalazine
C696-0431 Screening compound: 1-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-4-[(pyridin-4-yl)methyl]phthalazine alternative view

Chemical Structure Depiction of ChemDiv screening compound C696-0431
1-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-4-[(pyridin-4-yl)methyl]phthalazine

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

C696-0431

Molecular Formula

C26H25N5O2 (C26 H25 N5 O2)

Compound Name

1-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-4-[(pyridin-4-yl)methyl]phthalazine

IUPAC name

1-{4-[(2H-13-benzodioxol-5-yl)methyl]piperazin-1-yl}-4-[(pyridin-4-yl)methyl]phthalazine

SMILES

C(c1ccncc1)c(c1ccccc11)nnc1N1CCN(Cc(cc2)cc3c2OCO3)CC1

InChI

InChI=1S/C26H25N5O2/c1-2-4-22-21(3-1)23(15-19-7-9-27-10-8-19)28-29-26(22)31-13-11-30(12-14-31)17-20-5-6-24-25(16-20)33-18-32-24/h1-10,16H,11-15,17-18H2

InChI Key

KDNQDGFHWXQNJL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26965577

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.340

Distribution Coefficient, logD

2.732

Water Solubility, LogSw

-3.45

Polar Surface Area

56.174

Acid Dissociation Constant (pKa)

23.55

Base Dissociation Constant (pKb)

7.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

C696-0431 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Anticancer Library (62698 compounds)

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

Protein Kinases Inhibitors Library (36801 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C696-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C696-0431?
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What is the minimum amount of C696-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C696-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C696-0431
  • 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 C696-0431 available by request