2648-4209 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

2648-4209 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
2648-4209 Screening compound: 4-(2H-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2648-4209
4-(2H-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

2648-4209

Molecular Formula

C25H22N2O4 (C25 H22 N2 O4)

Compound Name

4-(2H-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

4-(2H-13-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(NC(CC(C1)c(cc2)ccc2OC)=C(C2c(cc3)cc4c3OCO4)C1=O)=C2C#N

InChI

InChI=1S/C25H22N2O4/c1-14-19(12-26)24(16-5-8-22-23(11-16)31-13-30-22)25-20(27-14)9-17(10-21(25)28)15-3-6-18(29-2)7-4-15/h3-8,11,17,24,27H,9-10,13H2,1-2H3

InChI Key

QUAPJVSHCMBROG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01572223

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.371

Distribution Coefficient, logD

1.277

Water Solubility, LogSw

-4.39

Polar Surface Area

65.365

Acid Dissociation Constant (pKa)

4.31

Base Dissociation Constant (pKb)

-3.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.00

2648-4209 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

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

C-Met Library (15277 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Others
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 2648-4209 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2648-4209?
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What is the minimum amount of 2648-4209 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2648-4209
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2648-4209
  • 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 2648-4209 available by request