C663-0753 Screening compound: methyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate

C663-0753 Screening compound: methyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate
C663-0753 Screening compound: methyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0753
methyl 2-[(5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-fluorophenyl)-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

C663-0753

Molecular Formula

C19H20FN5O2S2 (C19 H20 FN5 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

CC(C(OC)=O)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c(cc1)ccc1F

InChI

InChI=1S/C19H20FN5O2S2/c1-11-9-12(2)22-18(21-11)28-10-16-23-24-19(29-13(3)17(26)27-4)25(16)15-7-5-14(20)6-8-15/h5-9,13H,10H2,1-4H3/t13-/m0/s1

InChI Key

VLUJHFTUWFQZJD-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD04473651

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.314

Distribution Coefficient, logD

3.314

Water Solubility, LogSw

-3.51

Polar Surface Area

64.040

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

4.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

C663-0753 in Drug Discovery

Included in Screening Libraries

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

Anti-HIV1 Library (19540 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C663-0753 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0753?
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What is the minimum amount of C663-0753 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0753
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0753
  • 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 C663-0753 available by request