3448-5799 Screening compound: 4-(4-chlorophenyl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

3448-5799 Screening compound: 4-(4-chlorophenyl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
3448-5799 Screening compound: 4-(4-chlorophenyl)-2-(ethylsulfanyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3448-5799
4-(4-chlorophenyl)-2-(ethylsulfanyl)-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

3448-5799

Molecular Formula

C18H17ClN2OS (C18 H17 ClN2 OS)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C18H17ClN2OS/c1-2-23-18-13(10-20)16(11-6-8-12(19)9-7-11)17-14(21-18)4-3-5-15(17)22/h6-9,16,21H,2-5H2,1H3/t16-/m1/s1

InChI Key

LDSNBMFABAORFZ-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD02225531

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.86

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

4.127

Distribution Coefficient, logD

1.373

Water Solubility, LogSw

-4.93

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

33.30

3448-5799 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiparasite Library (23996 compounds)

BRD4 Targeted Library (4534 compounds)

C-Met Library (15277 compounds)

CNS targets activity set (6557 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Agro:
  • Agro
Targets:
  • Others
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3448-5799 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3448-5799?
Check Price and Availability of 3448-5799, 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 3448-5799 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3448-5799
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3448-5799
  • 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 3448-5799 available by request