T408-0462 Screening compound: methyl 3-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-amido]benzoate

T408-0462 Screening compound: methyl 3-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-amido]benzoate
T408-0462 Screening compound: methyl 3-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-amido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound T408-0462
methyl 3-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-amido]benzoate

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

T408-0462

Molecular Formula

C22H24N2O5S (C22 H24 N2 O5 S)

Compound Name

methyl 3-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-amido]benzoate

IUPAC name

methyl 3-[2-(morpholine-4-carbonyl)-4567-tetrahydro-1-benzothiophene-5-amido]benzoate

SMILES

COC(c1cccc(NC(C(CC2)Cc3c2sc(C(N2CCOCC2)=O)c3)=O)c1)=O

InChI

InChI=1S/C22H24N2O5S/c1-28-22(27)15-3-2-4-17(12-15)23-20(25)14-5-6-18-16(11-14)13-19(30-18)21(26)24-7-9-29-10-8-24/h2-4,12-14H,5-11H2,1H3,(H,23,25)/t14-/m1/s1

InChI Key

ARUBHUMMAHIUJZ-CQSZACIVSA-N

MDL Number (MFCD)

MFCD27620096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.125

Distribution Coefficient, logD

3.125

Water Solubility, LogSw

-3.40

Polar Surface Area

69.999

Acid Dissociation Constant (pKa)

10.75

Base Dissociation Constant (pKb)

-2.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

T408-0462 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Endocrine
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with T408-0462 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T408-0462?
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What is the minimum amount of T408-0462 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T408-0462
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T408-0462
  • 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 T408-0462 available by request