T853-0599 Screening compound: 1-phenyl-4a-{[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-3,4,4a,5,6,7-hexahydro-2(1H)-quinolinone

T853-0599 Screening compound: 1-phenyl-4a-{[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-3,4,4a,5,6,7-hexahydro-2(1H)-quinolinone
T853-0599 Screening compound: 1-phenyl-4a-{[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-3,4,4a,5,6,7-hexahydro-2(1H)-quinolinone alternative view

Chemical Structure Depiction of ChemDiv screening compound T853-0599
1-phenyl-4a-{[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-3,4,4a,5,6,7-hexahydro-2(1H)-quinolinone

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

T853-0599

Molecular Formula

C27H28N2O2 (C27 H28 N2 O2)

Compound Name

1-phenyl-4a-{[4-phenyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-3,4,4a,5,6,7-hexahydro-2(1H)-quinolinone

IUPAC name

1-phenyl-4a-(4-phenyl-1236-tetrahydropyridine-1-carbonyl)-12344a567-octahydroquinolin-2-one

SMILES

O=C(C1(CCC(N2c3ccccc3)=O)C2=CCCC1)N(CC1)CC=C1c1ccccc1

InChI

InChI=1S/C27H28N2O2/c30-25-14-18-27(17-8-7-13-24(27)29(25)23-11-5-2-6-12-23)26(31)28-19-15-22(16-20-28)21-9-3-1-4-10-21/h1-6,9-13,15H,7-8,14,16-20H2/t27-/m1/s1

InChI Key

JGNKGTFMOBNXTC-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD31972017

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.716

Distribution Coefficient, logD

4.716

Water Solubility, LogSw

-4.54

Polar Surface Area

31.395

Acid Dissociation Constant (pKa)

18.73

Base Dissociation Constant (pKb)

-0.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

T853-0599 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral HBV Library (10007 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T853-0599 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T853-0599?
Check Price and Availability of T853-0599, 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 T853-0599 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T853-0599
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T853-0599
  • 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 T853-0599 available by request