T854-0865 Screening compound: (8aR)-1-isopentyl-2-oxo-N~4a~,N~4a~-dipropyloctahydro-4a(2H)-quinolinecarboxamide

T854-0865 Screening compound: (8aR)-1-isopentyl-2-oxo-N~4a~,N~4a~-dipropyloctahydro-4a(2H)-quinolinecarboxamide
T854-0865 Screening compound: (8aR)-1-isopentyl-2-oxo-N~4a~,N~4a~-dipropyloctahydro-4a(2H)-quinolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound T854-0865
(8aR)-1-isopentyl-2-oxo-N~4a~,N~4a~-dipropyloctahydro-4a(2H)-quinolinecarboxamide

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

T854-0865

Molecular Formula

C21H38N2O2 (C21 H38 N2 O2)

Compound Name

(8aR)-1-isopentyl-2-oxo-N~4a~,N~4a~-dipropyloctahydro-4a(2H)-quinolinecarboxamide

IUPAC name

(4aR8aR)-1-(3-methylbutyl)-2-oxo-NN-dipropyl-decahydroquinoline-4a-carboxamide

SMILES

CCCN(CCC)C([C@@](CCCC1)(CC2)[C@H]1N(CCC(C)C)C2=O)=O

InChI

InChI=1S/C21H38N2O2/c1-5-14-22(15-6-2)20(25)21-12-8-7-9-18(21)23(16-11-17(3)4)19(24)10-13-21/h17-18H,5-16H2,1-4H3/t18-,21-/m0/s1

InChI Key

LDKKUATXPUNAMH-RXVVDRJESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.55

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.175

Distribution Coefficient, logD

4.175

Water Solubility, LogSw

-3.78

Polar Surface Area

32.854

Acid Dissociation Constant (pKa)

22.80

Base Dissociation Constant (pKb)

1.31

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

90.48

T854-0865 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with T854-0865 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T854-0865?
Check Price and Availability of T854-0865, 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 T854-0865 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T854-0865
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T854-0865
  • 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 T854-0865 available by request