C663-0762 Screening compound: ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate

C663-0762 Screening compound: ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate
C663-0762 Screening compound: ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0762
ethyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-[3-(trifluoromethyl)phenyl]-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

C663-0762

Molecular Formula

C21H22F3N5O2S2 (C21 H22 F3 N5 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

CCOC(C(C)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1cc(C(F)(F)F)ccc1)=O

InChI

InChI=1S/C21H22F3N5O2S2/c1-5-31-18(30)14(4)33-20-28-27-17(11-32-19-25-12(2)9-13(3)26-19)29(20)16-8-6-7-15(10-16)21(22,23)24/h6-10,14H,5,11H2,1-4H3/t14-/m0/s1

InChI Key

SFQHIRRNMMZZSO-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD04473674

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.57

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

4.552

Distribution Coefficient, logD

4.549

Water Solubility, LogSw

-4.39

Polar Surface Area

63.620

Acid Dissociation Constant (pKa)

17.60

Base Dissociation Constant (pKb)

5.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

C663-0762 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Kinases
  • Others

References: we are preparing a list of scientific research reports with C663-0762 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0762?
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What is the minimum amount of C663-0762 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0762
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0762
  • 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 C663-0762 available by request