5867-1945 Screening compound: 2-{[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide

5867-1945 Screening compound: 2-{[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
5867-1945 Screening compound: 2-{[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5867-1945
2-{[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}-N-(3-phenyl-1,2,4-thiadiazol-5-yl)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

5867-1945

Molecular Formula

C29H25N5O3S2 (C29 H25 N5 O3 S2)

Compound Name

2-{[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide

IUPAC name

2-{[3-cyano-4-(4-methoxyphenyl)-77-dimethyl-5-oxo-5678-tetrahydroquinolin-2-yl]sulfanyl}-N-(3-phenyl-124-thiadiazol-5-yl)acetamide

SMILES

CC(C)(Cc(nc1SCC(Nc2nc(-c3ccccc3)ns2)=O)c2c(-c(cc3)ccc3OC)c1C#N)CC2=O

InChI

InChI=1S/C29H25N5O3S2/c1-29(2)13-21-25(22(35)14-29)24(17-9-11-19(37-3)12-10-17)20(15-30)27(31-21)38-16-23(36)32-28-33-26(34-39-28)18-7-5-4-6-8-18/h4-12H,13-14,16H2,1-3H3,(H,32,33,34,36)

InChI Key

PQFJBYOCLRKXMM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05866037

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

555.68

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.099

Distribution Coefficient, logD

6.099

Water Solubility, LogSw

-5.71

Polar Surface Area

91.449

Acid Dissociation Constant (pKa)

10.85

Base Dissociation Constant (pKb)

-3.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

5867-1945 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

C-Met Library (15277 compounds)

GPCR Targeted Library (31838 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • Receptor's ligands
  • Epigenetic

References: we are preparing a list of scientific research reports with 5867-1945 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 5867-1945 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5867-1945
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5867-1945
  • 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 5867-1945 available by request