3448-5802 Screening compound: 4-(4-chlorophenyl)-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

3448-5802 Screening compound: 4-(4-chlorophenyl)-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
3448-5802 Screening compound: 4-(4-chlorophenyl)-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3448-5802
4-(4-chlorophenyl)-2-(methylsulfanyl)-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

3448-5802

Molecular Formula

C17H15ClN2OS (C17 H15 ClN2 OS)

Compound Name

4-(4-chlorophenyl)-2-(methylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

4-(4-chlorophenyl)-2-(methylsulfanyl)-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CSC(NC(CCC1)=C(C2c(cc3)ccc3Cl)C1=O)=C2C#N

InChI

InChI=1S/C17H15ClN2OS/c1-22-17-12(9-19)15(10-5-7-11(18)8-6-10)16-13(20-17)3-2-4-14(16)21/h5-8,15,20H,2-4H2,1H3/t15-/m1/s1

InChI Key

RLPLSUDVANIUMP-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD02225528

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.84

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.681

Distribution Coefficient, logD

0.481

Water Solubility, LogSw

-4.66

Polar Surface Area

40.669

Acid Dissociation Constant (pKa)

4.20

Base Dissociation Constant (pKb)

-2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

3448-5802 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 3448-5802 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3448-5802?
Check Price and Availability of 3448-5802, 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 3448-5802 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3448-5802
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3448-5802
  • 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 3448-5802 available by request