C663-0739 Screening compound: ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]butanoate

C663-0739 Screening compound: ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]butanoate
C663-0739 Screening compound: ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0739
ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-methoxyphenyl)-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

C663-0739

Molecular Formula

C22H27N5O3S2 (C22 H27 N5 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

CCC(C(OCC)=O)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c(cc1)ccc1OC

InChI

InChI=1S/C22H27N5O3S2/c1-6-18(20(28)30-7-2)32-22-26-25-19(13-31-21-23-14(3)12-15(4)24-21)27(22)16-8-10-17(29-5)11-9-16/h8-12,18H,6-7,13H2,1-5H3/t18-/m0/s1

InChI Key

UWUYKFMVTHQIOF-SFHVURJKSA-N

MDL Number (MFCD)

MFCD02593612

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.62

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.207

Distribution Coefficient, logD

4.207

Water Solubility, LogSw

-4.29

Polar Surface Area

71.164

Acid Dissociation Constant (pKa)

17.96

Base Dissociation Constant (pKb)

3.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

C663-0739 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C663-0739 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0739?
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What is the minimum amount of C663-0739 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0739
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0739
  • 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 C663-0739 available by request