C663-0418 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

C663-0418 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
C663-0418 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0418
ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-butyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

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

C663-0418

Molecular Formula

C22H34N4O3S (C22 H34 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCCCn1c(SCC(OCC)=O)nnc1CNC(C1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C22H34N4O3S/c1-3-5-6-26-18(24-25-21(26)30-14-19(27)29-4-2)13-23-20(28)22-10-15-7-16(11-22)9-17(8-15)12-22/h15-17H,3-14H2,1-2H3,(H,23,28)

InChI Key

RKICZDLGLJUZDO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04449991

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.382

Distribution Coefficient, logD

4.382

Water Solubility, LogSw

-3.79

Polar Surface Area

70.344

Acid Dissociation Constant (pKa)

12.95

Base Dissociation Constant (pKb)

2.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

81.80

C663-0418 in Drug Discovery

Included in Screening Libraries

GABA Library (7115 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C663-0418 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0418?
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What is the minimum amount of C663-0418 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0418
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0418
  • 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 C663-0418 available by request