4552-4044 Screening compound: 2-(ethylsulfanyl)-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

4552-4044 Screening compound: 2-(ethylsulfanyl)-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
4552-4044 Screening compound: 2-(ethylsulfanyl)-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-4044
2-(ethylsulfanyl)-4-(4-methylphenyl)-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

4552-4044

Molecular Formula

C19H20N2OS (C19 H20 N2 OS)

Compound Name

2-(ethylsulfanyl)-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

2-(ethylsulfanyl)-4-(4-methylphenyl)-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CCSC(NC(CCC1)=C(C2c3ccc(C)cc3)C1=O)=C2C#N

InChI

InChI=1S/C19H20N2OS/c1-3-23-19-14(11-20)17(13-9-7-12(2)8-10-13)18-15(21-19)5-4-6-16(18)22/h7-10,17,21H,3-6H2,1-2H3/t17-/m0/s1

InChI Key

ZPOROAWQFUILBE-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03294684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

324.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.955

Distribution Coefficient, logD

1.202

Water Solubility, LogSw

-3.96

Polar Surface Area

40.669

Acid Dissociation Constant (pKa)

4.65

Base Dissociation Constant (pKb)

-1.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.80

4552-4044 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4552-4044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-4044?
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What is the minimum amount of 4552-4044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-4044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-4044
  • 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 4552-4044 available by request