T408-0453 Screening compound: 2-(morpholinocarbonyl)-N~5~-[2-(2-pyridyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

T408-0453 Screening compound: 2-(morpholinocarbonyl)-N~5~-[2-(2-pyridyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
T408-0453 Screening compound: 2-(morpholinocarbonyl)-N~5~-[2-(2-pyridyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound T408-0453
2-(morpholinocarbonyl)-N~5~-[2-(2-pyridyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-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

T408-0453

Molecular Formula

C21H25N3O3S (C21 H25 N3 O3 S)

Compound Name

2-(morpholinocarbonyl)-N~5~-[2-(2-pyridyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

IUPAC name

2-(morpholine-4-carbonyl)-N-[2-(pyridin-2-yl)ethyl]-4567-tetrahydro-1-benzothiophene-5-carboxamide

SMILES

O=C(C(CC1)Cc2c1sc(C(N1CCOCC1)=O)c2)NCCc1ncccc1

InChI

InChI=1S/C21H25N3O3S/c25-20(23-8-6-17-3-1-2-7-22-17)15-4-5-18-16(13-15)14-19(28-18)21(26)24-9-11-27-12-10-24/h1-3,7,14-15H,4-6,8-13H2,(H,23,25)/t15-/m1/s1

InChI Key

JIPHZFUKVWEUFT-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD27620090

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.808

Distribution Coefficient, logD

1.803

Water Solubility, LogSw

-2.53

Polar Surface Area

59.532

Acid Dissociation Constant (pKa)

13.32

Base Dissociation Constant (pKb)

5.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.62

T408-0453 in Drug Discovery

Included in Screening Libraries

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

PI3K-Targeted Library (17255 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T408-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T408-0453?
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What is the minimum amount of T408-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T408-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T408-0453
  • 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 T408-0453 available by request