T408-0613 Screening compound: N-[(2,4-difluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

T408-0613 Screening compound: N-[(2,4-difluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
T408-0613 Screening compound: N-[(2,4-difluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound T408-0613
N-[(2,4-difluorophenyl)methyl]-2-(pyrrolidine-1-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

T408-0613

Molecular Formula

C21H22F2N2O2S (C21 H22 F2 N2 O2 S)

Compound Name

N-[(2,4-difluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

IUPAC name

N-[(24-difluorophenyl)methyl]-2-(pyrrolidine-1-carbonyl)-4567-tetrahydro-1-benzothiophene-5-carboxamide

SMILES

O=C(C(CC1)Cc2c1sc(C(N1CCCC1)=O)c2)NCc(ccc(F)c1)c1F

InChI

InChI=1S/C21H22F2N2O2S/c22-16-5-3-14(17(23)11-16)12-24-20(26)13-4-6-18-15(9-13)10-19(28-18)21(27)25-7-1-2-8-25/h3,5,10-11,13H,1-2,4,6-9,12H2,(H,24,26)/t13-/m1/s1

InChI Key

JCWIPDMWSFNVIJ-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD27620147

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.828

Distribution Coefficient, logD

3.828

Water Solubility, LogSw

-3.85

Polar Surface Area

42.605

Acid Dissociation Constant (pKa)

11.39

Base Dissociation Constant (pKb)

-2.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

T408-0613 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 T408-0613 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T408-0613?
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What is the minimum amount of T408-0613 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T408-0613
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T408-0613
  • 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 T408-0613 available by request