3058-5063 Screening compound: 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

3058-5063 Screening compound: 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
3058-5063 Screening compound: 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3058-5063
2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-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

3058-5063

Molecular Formula

C18H15F3N2O (C18 H15 F3 N2 O)

Compound Name

2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(NC(CCC1)=C(C2c3c(C(F)(F)F)cccc3)C1=O)=C2C#N

InChI

InChI=1S/C18H15F3N2O/c1-10-12(9-22)16(17-14(23-10)7-4-8-15(17)24)11-5-2-3-6-13(11)18(19,20)21/h2-3,5-6,16,23H,4,7-8H2,1H3/t16-/m1/s1

InChI Key

XRZTVXSRWHMXRP-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD01825217

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.33

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.656

Distribution Coefficient, logD

1.146

Water Solubility, LogSw

-4.03

Polar Surface Area

40.977

Acid Dissociation Constant (pKa)

4.89

Base Dissociation Constant (pKb)

-3.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

3058-5063 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

KRAS-Targeted Library (16000 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3058-5063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3058-5063?
Check Price and Availability of 3058-5063, 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 3058-5063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3058-5063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3058-5063
  • 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 3058-5063 available by request