T422-0198 Screening compound: 3-{1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

T422-0198 Screening compound: 3-{1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
T422-0198 Screening compound: 3-{1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound T422-0198
3-{1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

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

T422-0198

Molecular Formula

C23H31N5O (C23 H31 N5 O)

Compound Name

3-{1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

IUPAC name

3-{1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl}-1-(1234-tetrahydroisoquinolin-2-yl)propan-1-one

SMILES

CCNc1cc(N2CCC(CCC(N(CC3)Cc4c3cccc4)=O)CC2)ncn1

InChI

InChI=1S/C23H31N5O/c1-2-24-21-15-22(26-17-25-21)27-12-9-18(10-13-27)7-8-23(29)28-14-11-19-5-3-4-6-20(19)16-28/h3-6,15,17-18H,2,7-14,16H2,1H3,(H,24,25,26)

InChI Key

ZAOJCKJVPYSFMD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27620716

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.227

Distribution Coefficient, logD

4.215

Water Solubility, LogSw

-4.16

Polar Surface Area

49.446

Acid Dissociation Constant (pKa)

18.13

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.20

T422-0198 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T422-0198 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T422-0198?
Check Price and Availability of T422-0198, 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 T422-0198 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T422-0198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T422-0198
  • 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 T422-0198 available by request