T408-0440 Screening compound: N-[(3-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

T408-0440 Screening compound: N-[(3-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
T408-0440 Screening compound: N-[(3-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound T408-0440
N-[(3-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-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

T408-0440

Molecular Formula

C21H22ClFN2O3S (C21 H22 ClFN2 O3 S)

Compound Name

N-[(3-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

IUPAC name

N-[(3-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4567-tetrahydro-1-benzothiophene-5-carboxamide

SMILES

O=C(C(CC1)Cc2c1sc(C(N1CCOCC1)=O)c2)NCc(cc1)cc(Cl)c1F

InChI

InChI=1S/C21H22ClFN2O3S/c22-16-9-13(1-3-17(16)23)12-24-20(26)14-2-4-18-15(10-14)11-19(29-18)21(27)25-5-7-28-8-6-25/h1,3,9,11,14H,2,4-8,10,12H2,(H,24,26)/t14-/m0/s1

InChI Key

KOPLLVGIPUVXRG-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD27620084

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.93

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.157

Distribution Coefficient, logD

3.157

Water Solubility, LogSw

-3.51

Polar Surface Area

50.148

Acid Dissociation Constant (pKa)

11.39

Base Dissociation Constant (pKb)

-2.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

T408-0440 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 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
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T408-0440 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T408-0440?
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What is the minimum amount of T408-0440 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T408-0440
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T408-0440
  • 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 T408-0440 available by request