C592-2040 Screening compound: N-{[5-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-carboxamide

C592-2040 Screening compound: N-{[5-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-carboxamide
C592-2040 Screening compound: N-{[5-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2040
N-{[5-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-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

C592-2040

Molecular Formula

C26H35N5O3S (C26 H35 N5 O3 S)

Compound Name

N-{[5-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}adamantane-1-carboxamide

IUPAC name

N-{[5-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-4-ethyl-4H-124-triazol-3-yl]methyl}adamantane-1-carboxamide

SMILES

CCn1c(SCC(Nc(cc2)ccc2OCC)=O)nnc1CNC(C1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C26H35N5O3S/c1-3-31-22(15-27-24(33)26-12-17-9-18(13-26)11-19(10-17)14-26)29-30-25(31)35-16-23(32)28-20-5-7-21(8-6-20)34-4-2/h5-8,17-19H,3-4,9-16H2,1-2H3,(H,27,33)(H,28,32)

InChI Key

KKNKXEBTAUHTMT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05890106

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.66

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.664

Distribution Coefficient, logD

4.664

Water Solubility, LogSw

-4.21

Polar Surface Area

79.933

Acid Dissociation Constant (pKa)

12.47

Base Dissociation Constant (pKb)

1.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.50

C592-2040 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

Human Receptors Annotated Library (5376 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Ion Channels
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C592-2040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-2040?
Check Price and Availability of C592-2040, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C592-2040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2040
  • 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 C592-2040 available by request