C663-0722 Screening compound: ethyl 2-{[4-(4-chlorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate

C663-0722 Screening compound: ethyl 2-{[4-(4-chlorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate
C663-0722 Screening compound: ethyl 2-{[4-(4-chlorophenyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0722
ethyl 2-{[4-(4-chlorophenyl)-5-[(pyrimidin-2-ylsulfanyl)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

C663-0722

Molecular Formula

C19H20ClN5O2S2 (C19 H20 ClN5 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

CCC(C(OCC)=O)Sc1nnc(CSc2ncccn2)n1-c(cc1)ccc1Cl

InChI

InChI=1S/C19H20ClN5O2S2/c1-3-15(17(26)27-4-2)29-19-24-23-16(12-28-18-21-10-5-11-22-18)25(19)14-8-6-13(20)7-9-14/h5-11,15H,3-4,12H2,1-2H3/t15-/m0/s1

InChI Key

CSUAKGKCLCYPKH-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD04473592

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.98

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

4.068

Distribution Coefficient, logD

4.067

Water Solubility, LogSw

-4.37

Polar Surface Area

64.871

Acid Dissociation Constant (pKa)

17.96

Base Dissociation Constant (pKb)

3.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

C663-0722 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-HIV1 Library (19540 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C663-0722 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0722?
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What is the minimum amount of C663-0722 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0722
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0722
  • 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 C663-0722 available by request