C118-0456 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-N-(2-methylphenyl)-7-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C118-0456 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-N-(2-methylphenyl)-7-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
C118-0456 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-N-(2-methylphenyl)-7-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C118-0456
2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-N-(2-methylphenyl)-7-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

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

C118-0456

Molecular Formula

C26H23FN6OS (C26 H23 FN6 OS)

Compound Name

2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-N-(2-methylphenyl)-7-(pyridin-3-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

IUPAC name

2-{[(2-fluorophenyl)methyl]sulfanyl}-5-methyl-N-(2-methylphenyl)-7-(pyridin-3-yl)-4H7H-[124]triazolo[15-a]pyrimidine-6-carboxamide

SMILES

Cc(cccc1)c1NC(C1=C(C)Nc2nc(SCc(cccc3)c3F)nn2C1c1cnccc1)=O

InChI

InChI=1S/C26H23FN6OS/c1-16-8-3-6-12-21(16)30-24(34)22-17(2)29-25-31-26(35-15-19-9-4-5-11-20(19)27)32-33(25)23(22)18-10-7-13-28-14-18/h3-14,23H,15H2,1-2H3,(H,30,34)(H,29,31,32)/t23-/m0/s1

InChI Key

HAYRHPOLLDDKGE-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD04457174

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.680

Distribution Coefficient, logD

4.676

Water Solubility, LogSw

-4.13

Polar Surface Area

67.411

Acid Dissociation Constant (pKa)

10.45

Base Dissociation Constant (pKb)

5.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.40

C118-0456 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS Targets (44014 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with C118-0456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C118-0456?
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What is the minimum amount of C118-0456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C118-0456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C118-0456
  • 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 C118-0456 available by request