C663-0415 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate

C663-0415 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate
C663-0415 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0415
ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate

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

C663-0415

Molecular Formula

C25H38N4O3S (C25 H38 N4 O3 S)

Compound Name

ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-cyclohexyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate

IUPAC name

ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-cyclohexyl-4H-124-triazol-3-yl)sulfanyl]propanoate

SMILES

CCOC(C(C)Sc1nnc(CNC(C2(CC(C3)C4)CC4CC3C2)=O)n1C1CCCCC1)=O

InChI

InChI=1S/C25H38N4O3S/c1-3-32-22(30)16(2)33-24-28-27-21(29(24)20-7-5-4-6-8-20)15-26-23(31)25-12-17-9-18(13-25)11-19(10-17)14-25/h16-20H,3-15H2,1-2H3,(H,26,31)/t16-,17?,18?,19?,25?/m0/s1

InChI Key

BJHLXUWGFPIBDH-DUXBZUBYSA-N

MDL Number (MFCD)

MFCD04449947

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.67

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.328

Distribution Coefficient, logD

5.328

Water Solubility, LogSw

-5.05

Polar Surface Area

71.265

Acid Dissociation Constant (pKa)

12.95

Base Dissociation Constant (pKb)

2.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

84.00

C663-0415 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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C663-0415 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0415?
Check Price and Availability of C663-0415, 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 C663-0415 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0415
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0415
  • 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 C663-0415 available by request