T802-0455 Screening compound: 2-(3-methylphenyl)-1-{2-[2-(4-methylpiperazino)ethyl]piperidino}-1-ethanone

T802-0455 Screening compound: 2-(3-methylphenyl)-1-{2-[2-(4-methylpiperazino)ethyl]piperidino}-1-ethanone
T802-0455 Screening compound: 2-(3-methylphenyl)-1-{2-[2-(4-methylpiperazino)ethyl]piperidino}-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound T802-0455
2-(3-methylphenyl)-1-{2-[2-(4-methylpiperazino)ethyl]piperidino}-1-ethanone

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

T802-0455

Molecular Formula

C21H33N3O (C21 H33 N3 O)

Compound Name

2-(3-methylphenyl)-1-{2-[2-(4-methylpiperazino)ethyl]piperidino}-1-ethanone

IUPAC name

2-(3-methylphenyl)-1-{2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

SMILES

Cc1cccc(CC(N2C(CCN3CCN(C)CC3)CCCC2)=O)c1

InChI

InChI=1S/C21H33N3O/c1-18-6-5-7-19(16-18)17-21(25)24-10-4-3-8-20(24)9-11-23-14-12-22(2)13-15-23/h5-7,16,20H,3-4,8-15,17H2,1-2H3/t20-/m1/s1

InChI Key

IIPCZOOJURJFQS-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD27623484

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.51

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.924

Distribution Coefficient, logD

2.109

Water Solubility, LogSw

-2.93

Polar Surface Area

23.193

Acid Dissociation Constant (pKa)

18.79

Base Dissociation Constant (pKb)

8.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

T802-0455 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)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T802-0455 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T802-0455?
Check Price and Availability of T802-0455, 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 T802-0455 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T802-0455
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T802-0455
  • 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 T802-0455 available by request