C663-0417 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate

C663-0417 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate
C663-0417 Screening compound: ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0417
ethyl 2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-ethyl-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

C663-0417

Molecular Formula

C21H32N4O3S (C21 H32 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCn1c(SC(C)C(OCC)=O)nnc1CNC(C1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C21H32N4O3S/c1-4-25-17(23-24-20(25)29-13(3)18(26)28-5-2)12-22-19(27)21-9-14-6-15(10-21)8-16(7-14)11-21/h13-16H,4-12H2,1-3H3,(H,22,27)/t13-,14?,15?,16?,21?/m0/s1

InChI Key

ZMJRHQVMJUVRRR-JHMRYYBSSA-N

MDL Number (MFCD)

MFCD04449968

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.58

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

4.071

Distribution Coefficient, logD

4.071

Water Solubility, LogSw

-3.91

Polar Surface Area

70.685

Acid Dissociation Constant (pKa)

12.95

Base Dissociation Constant (pKb)

3.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

81.00

C663-0417 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C663-0417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0417?
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What is the minimum amount of C663-0417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0417
  • 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 C663-0417 available by request