8016-5653 Screening compound: N~1~-cyclohexyl-2-({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

8016-5653 Screening compound: N~1~-cyclohexyl-2-({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
8016-5653 Screening compound: N~1~-cyclohexyl-2-({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-5653
N~1~-cyclohexyl-2-({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

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

8016-5653

Molecular Formula

C29H36N4O2S (C29 H36 N4 O2 S)

Compound Name

N~1~-cyclohexyl-2-({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-cyclohexyl-2-({5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

O=C(CSc1nnc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1)NC1CCCCC1

InChI

InChI=1S/C29H36N4O2S/c34-28(30-24-12-6-2-7-13-24)21-36-29-32-31-27(33(29)25-14-8-3-9-15-25)20-35-26-18-16-23(17-19-26)22-10-4-1-5-11-22/h3,8-9,14-19,22,24H,1-2,4-7,10-13,20-21H2,(H,30,34)

InChI Key

ZLZCNSXNQZTPPW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05857391

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.7

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.324

Distribution Coefficient, logD

6.324

Water Solubility, LogSw

-5.77

Polar Surface Area

57.305

Acid Dissociation Constant (pKa)

15.85

Base Dissociation Constant (pKb)

5.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.28

8016-5653 in Drug Discovery

Included in Screening Libraries

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

GABA Library (7115 compounds)

Regenerative Medicine Focused Library (23016 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 8016-5653 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-5653?
Check Price and Availability of 8016-5653, 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 8016-5653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-5653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-5653
  • 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 8016-5653 available by request