K413-0124 Screening compound: ethyl 2-[2-({1-[(2-methylphenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

K413-0124 Screening compound: ethyl 2-[2-({1-[(2-methylphenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
K413-0124 Screening compound: ethyl 2-[2-({1-[(2-methylphenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K413-0124
ethyl 2-[2-({1-[(2-methylphenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

K413-0124

Molecular Formula

C29H30N2O3S2 (C29 H30 N2 O3 S2)

Compound Name

ethyl 2-[2-({1-[(2-methylphenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-({1-[(2-methylphenyl)methyl]-1H-indol-3-yl}sulfanyl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2cn(Cc3c(C)cccc3)c3c2cccc3)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C29H30N2O3S2/c1-3-34-29(33)27-22-13-7-9-15-24(22)36-28(27)30-26(32)18-35-25-17-31(23-14-8-6-12-21(23)25)16-20-11-5-4-10-19(20)2/h4-6,8,10-12,14,17H,3,7,9,13,15-16,18H2,1-2H3,(H,30,32)

InChI Key

FAIFBWLXPWNJQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04453407

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.7

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.841

Distribution Coefficient, logD

4.659

Water Solubility, LogSw

-5.72

Polar Surface Area

45.317

Acid Dissociation Constant (pKa)

5.22

Base Dissociation Constant (pKb)

-3.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

K413-0124 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with K413-0124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K413-0124?
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What is the minimum amount of K413-0124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K413-0124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K413-0124
  • 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 K413-0124 available by request