4296-0417 Screening compound: 2-{[3-cyano-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}-N-(4-ethoxyphenyl)acetamide

4296-0417 Screening compound: 2-{[3-cyano-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
4296-0417 Screening compound: 2-{[3-cyano-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}-N-(4-ethoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4296-0417
2-{[3-cyano-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}-N-(4-ethoxyphenyl)acetamide

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

4296-0417

Molecular Formula

C27H27N3O3S (C27 H27 N3 O3 S)

Compound Name

2-{[3-cyano-4-(2-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}-N-(4-ethoxyphenyl)acetamide

IUPAC name

2-{[3-cyano-4-(2-methylphenyl)-5-oxo-145678-hexahydroquinolin-2-yl]sulfanyl}-N-(4-ethoxyphenyl)acetamide

SMILES

CCOc(cc1)ccc1NC(CSC(NC(CCC1)=C(C2c3c(C)cccc3)C1=O)=C2C#N)=O

InChI

InChI=1S/C27H27N3O3S/c1-3-33-19-13-11-18(12-14-19)29-24(32)16-34-27-21(15-28)25(20-8-5-4-7-17(20)2)26-22(30-27)9-6-10-23(26)31/h4-5,7-8,11-14,25,30H,3,6,9-10,16H2,1-2H3,(H,29,32)/t25-/m0/s1

InChI Key

PVAARHIVDKUIMM-VWLOTQADSA-N

MDL Number (MFCD)

MFCD02999980

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.939

Distribution Coefficient, logD

2.201

Water Solubility, LogSw

-4.46

Polar Surface Area

70.671

Acid Dissociation Constant (pKa)

4.66

Base Dissociation Constant (pKb)

3.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

4296-0417 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 4296-0417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4296-0417?
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What is the minimum amount of 4296-0417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4296-0417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4296-0417
  • 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 4296-0417 available by request