8012-4218 Screening compound: 4-({[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine

8012-4218 Screening compound: 4-({[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine
8012-4218 Screening compound: 4-({[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4218
4-({[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine

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

8012-4218

Molecular Formula

C22H21FN8OS (C22 H21 FN8 OS)

Compound Name

4-({[5-(3-fluorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-6-(morpholin-4-yl)-1,3,5-triazin-2-amine

IUPAC name

4-({[5-(3-fluorophenyl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}methyl)-6-(morpholin-4-yl)-135-triazin-2-amine

SMILES

Nc1nc(CSc2nnc(-c3cc(F)ccc3)n2-c2ccccc2)nc(N2CCOCC2)n1

InChI

InChI=1S/C22H21FN8OS/c23-16-6-4-5-15(13-16)19-28-29-22(31(19)17-7-2-1-3-8-17)33-14-18-25-20(24)27-21(26-18)30-9-11-32-12-10-30/h1-8,13H,9-12,14H2,(H2,24,25,26,27)

InChI Key

VZLADPMJVNCXQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03035993

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.805

Distribution Coefficient, logD

3.805

Water Solubility, LogSw

-4.19

Polar Surface Area

86.324

Acid Dissociation Constant (pKa)

17.34

Base Dissociation Constant (pKb)

3.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

8012-4218 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antifungal Library (16415 compounds)

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

Dark Chemical Matter Library (18430 compounds)

GPCR Targeted Library (31838 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Agro:
  • Agro
  • Agro
Targets:
  • GPCR
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8012-4218 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4218?
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What is the minimum amount of 8012-4218 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4218
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4218
  • 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 8012-4218 available by request