8001-2964 Screening compound: 3-cyano-4-(4-nitrophenyl)-6-oxo-1-phenethyl-5-(1-pyridiniumyl)-1,4,5,6-tetrahydro-2-pyridinolate

8001-2964 Screening compound: 3-cyano-4-(4-nitrophenyl)-6-oxo-1-phenethyl-5-(1-pyridiniumyl)-1,4,5,6-tetrahydro-2-pyridinolate
8001-2964 Screening compound: 3-cyano-4-(4-nitrophenyl)-6-oxo-1-phenethyl-5-(1-pyridiniumyl)-1,4,5,6-tetrahydro-2-pyridinolate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-2964
3-cyano-4-(4-nitrophenyl)-6-oxo-1-phenethyl-5-(1-pyridiniumyl)-1,4,5,6-tetrahydro-2-pyridinolate

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

8001-2964

Molecular Formula

C25H20N4O4 (C25 H20 N4 O4)

Compound Name

3-cyano-4-(4-nitrophenyl)-6-oxo-1-phenethyl-5-(1-pyridiniumyl)-1,4,5,6-tetrahydro-2-pyridinolate

IUPAC name

n/a

SMILES

N#CC(C(C(C(N1CCc2ccccc2)=O)[n+]2ccccc2)c(cc2)ccc2[N+]([O-])=O)=C1[O-]

InChI

InChI=1S/C25H20N4O4/c26-17-21-22(19-9-11-20(12-10-19)29(32)33)23(27-14-5-2-6-15-27)25(31)28(24(21)30)16-13-18-7-3-1-4-8-18/h1-12,14-15,22-23H,13,16H2

InChI Key

PXADFEKUGQTVRW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00514217

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.980

Distribution Coefficient, logD

2.980

Water Solubility, LogSw

-3.29

Polar Surface Area

83.896

Acid Dissociation Constant (pKa)

14.30

Base Dissociation Constant (pKb)

-1.32

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

16.00

8001-2964 in Drug Discovery

Included in Screening Libraries

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 8001-2964 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-2964?
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What is the minimum amount of 8001-2964 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-2964
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-2964
  • 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 8001-2964 available by request