T853-0180 Screening compound: 1-ethyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3,4,4a,5,6,7-octahydroquinoline-4a-carboxamide

T853-0180 Screening compound: 1-ethyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3,4,4a,5,6,7-octahydroquinoline-4a-carboxamide
T853-0180 Screening compound: 1-ethyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3,4,4a,5,6,7-octahydroquinoline-4a-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound T853-0180
1-ethyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3,4,4a,5,6,7-octahydroquinoline-4a-carboxamide

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

T853-0180

Molecular Formula

C20H23F3N2O2 (C20 H23 F3 N2 O2)

Compound Name

1-ethyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3,4,4a,5,6,7-octahydroquinoline-4a-carboxamide

IUPAC name

1-ethyl-2-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}-12344a567-octahydroquinoline-4a-carboxamide

SMILES

CCN(C(CC1)=O)C2=CCCCC12C(NCc1cccc(C(F)(F)F)c1)=O

InChI

InChI=1S/C20H23F3N2O2/c1-2-25-16-8-3-4-10-19(16,11-9-17(25)26)18(27)24-13-14-6-5-7-15(12-14)20(21,22)23/h5-8,12H,2-4,9-11,13H2,1H3,(H,24,27)/t19-/m1/s1

InChI Key

DGDDYIQVAMTOFC-LJQANCHMSA-N

MDL Number (MFCD)

MFCD31999323

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.812

Distribution Coefficient, logD

3.812

Water Solubility, LogSw

-3.95

Polar Surface Area

40.039

Acid Dissociation Constant (pKa)

11.33

Base Dissociation Constant (pKb)

2.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

T853-0180 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with T853-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T853-0180?
Check Price and Availability of T853-0180, 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 T853-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T853-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T853-0180
  • 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 T853-0180 available by request