C663-0757 Screening compound: ethyl 2-{[4-(4-chlorophenyl)-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate

C663-0757 Screening compound: ethyl 2-{[4-(4-chlorophenyl)-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate
C663-0757 Screening compound: ethyl 2-{[4-(4-chlorophenyl)-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0757
ethyl 2-{[4-(4-chlorophenyl)-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate

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

C663-0757

Molecular Formula

C21H24ClN5O2S2 (C21 H24 ClN5 O2 S2)

Compound Name

ethyl 2-{[4-(4-chlorophenyl)-5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate

IUPAC name

ethyl 2-{[4-(4-chlorophenyl)-5-{[(46-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4H-124-triazol-3-yl]sulfanyl}butanoate

SMILES

CCC(C(OCC)=O)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c(cc1)ccc1Cl

InChI

InChI=1S/C21H24ClN5O2S2/c1-5-17(19(28)29-6-2)31-21-26-25-18(27(21)16-9-7-15(22)8-10-16)12-30-20-23-13(3)11-14(4)24-20/h7-11,17H,5-6,12H2,1-4H3/t17-/m0/s1

InChI Key

MEKZINDVMHSUCQ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD04473662

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.04

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.820

Distribution Coefficient, logD

4.819

Water Solubility, LogSw

-4.84

Polar Surface Area

63.620

Acid Dissociation Constant (pKa)

17.96

Base Dissociation Constant (pKb)

3.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

C663-0757 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C663-0757 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0757?
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What is the minimum amount of C663-0757 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0757
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0757
  • 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 C663-0757 available by request