C064-0419 Screening compound: N-[2-(3-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-indol-1-yl)ethyl]thiophene-2-carboxamide

C064-0419 Screening compound: N-[2-(3-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-indol-1-yl)ethyl]thiophene-2-carboxamide
C064-0419 Screening compound: N-[2-(3-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-indol-1-yl)ethyl]thiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C064-0419
N-[2-(3-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-indol-1-yl)ethyl]thiophene-2-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

C064-0419

Molecular Formula

C23H27N3O2S2 (C23 H27 N3 O2 S2)

Compound Name

N-[2-(3-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-indol-1-yl)ethyl]thiophene-2-carboxamide

IUPAC name

N-[2-(3-{[(cyclohexylcarbamoyl)methyl]sulfanyl}-1H-indol-1-yl)ethyl]thiophene-2-carboxamide

SMILES

O=C(CSc1cn(CCNC(c2cccs2)=O)c2c1cccc2)NC1CCCCC1

InChI

InChI=1S/C23H27N3O2S2/c27-22(25-17-7-2-1-3-8-17)16-30-21-15-26(19-10-5-4-9-18(19)21)13-12-24-23(28)20-11-6-14-29-20/h4-6,9-11,14-15,17H,1-3,7-8,12-13,16H2,(H,24,28)(H,25,27)

InChI Key

AMJOTJTUEGFTSJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04454453

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.62

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.821

Distribution Coefficient, logD

3.821

Water Solubility, LogSw

-3.86

Polar Surface Area

51.419

Acid Dissociation Constant (pKa)

13.77

Base Dissociation Constant (pKb)

0.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.10

C064-0419 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

GABA Library (7115 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C064-0419 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C064-0419?
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What is the minimum amount of C064-0419 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C064-0419
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C064-0419
  • 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 C064-0419 available by request