C158-0005 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

C158-0005 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate
C158-0005 Screening compound: 3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C158-0005
3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

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

C158-0005

Molecular Formula

C27H35NO8S (C27 H35 NO8 S)

Compound Name

3-[2-(ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3,6-dicarboxylate

IUPAC name

3-[2-(ethylsulfanyl)ethyl] 6-methyl 27-dimethyl-5-oxo-4-(345-trimethoxyphenyl)-145678-hexahydroquinoline-36-dicarboxylate

SMILES

CCSCCOC(C(C1c(cc2OC)cc(OC)c2OC)=C(C)NC(CC(C)C2C(OC)=O)=C1C2=O)=O

InChI

InChI=1S/C27H35NO8S/c1-8-37-10-9-36-27(31)21-15(3)28-17-11-14(2)20(26(30)35-7)24(29)23(17)22(21)16-12-18(32-4)25(34-6)19(13-16)33-5/h12-14,20,22,28H,8-11H2,1-7H3

InChI Key

PVEXLLVMEXDXRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05621224

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

533.64

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.638

Distribution Coefficient, logD

-0.196

Water Solubility, LogSw

-3.84

Polar Surface Area

89.019

Acid Dissociation Constant (pKa)

3.57

Base Dissociation Constant (pKb)

-3.65

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

51.90

C158-0005 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C158-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C158-0005?
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What is the minimum amount of C158-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C158-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C158-0005
  • 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 C158-0005 available by request