2398-3647 Screening compound: 2-(ethylsulfanyl)ethyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2398-3647 Screening compound: 2-(ethylsulfanyl)ethyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2398-3647 Screening compound: 2-(ethylsulfanyl)ethyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2398-3647
2-(ethylsulfanyl)ethyl 2-methyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

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

2398-3647

Molecular Formula

C22H27NO3S (C22 H27 NO3 S)

Compound Name

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

IUPAC name

2-(ethylsulfanyl)ethyl 2-methyl-4-(4-methylphenyl)-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCSCCOC(C(C1c2ccc(C)cc2)=C(C)NC(CCC2)=C1C2=O)=O

InChI

InChI=1S/C22H27NO3S/c1-4-27-13-12-26-22(25)19-15(3)23-17-6-5-7-18(24)21(17)20(19)16-10-8-14(2)9-11-16/h8-11,20,23H,4-7,12-13H2,1-3H3/t20-/m0/s1

InChI Key

QVOANCKNJKSRRY-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD01446359

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.165

Distribution Coefficient, logD

0.269

Water Solubility, LogSw

-4.24

Polar Surface Area

44.969

Acid Dissociation Constant (pKa)

3.50

Base Dissociation Constant (pKb)

-2.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.50

2398-3647 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 2398-3647 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2398-3647?
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What is the minimum amount of 2398-3647 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2398-3647
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2398-3647
  • 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 2398-3647 available by request