N-(2,4-Difluorophenyl)-8-((4-methyl-5-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)-octanamide

ID: ALA4074888

Chembl Id: CHEMBL4074888

PubChem CID: 118540883

Max Phase: Preclinical

Molecular Formula: C27H30F2N6O2S

Molecular Weight: 540.64

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(F)cc1F

Standard InChI:  InChI=1S/C27H30F2N6O2S/c1-34-24(17-23-19-10-7-8-11-20(19)26(37)35(2)33-23)31-32-27(34)38-15-9-5-3-4-6-12-25(36)30-22-14-13-18(28)16-21(22)29/h7-8,10-11,13-14,16H,3-6,9,12,15,17H2,1-2H3,(H,30,36)

Standard InChI Key:  IWVPIFYYFPAOAO-UHFFFAOYSA-N

Associated Targets(Human)

IL15 Tchem IL15-IL15 receptor (108 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IL15 Tchem Interleukin-15 (50 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IL2 Tchem Interleukin-2 (144 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 540.64Molecular Weight (Monoisotopic): 540.2119AlogP: 5.00#Rotatable Bonds: 12
Polar Surface Area: 94.70Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.09CX Basic pKa: 1.32CX LogP: 5.13CX LogD: 5.13
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.20Np Likeness Score: -1.99

References

1. Quéméner A, Maillasson M, Arzel L, Sicard B, Vomiandry R, Mortier E, Dubreuil D, Jacques Y, Lebreton J, Mathé-Allainmat M..  (2017)  Discovery of a Small-Molecule Inhibitor of Interleukin 15: Pharmacophore-Based Virtual Screening and Hit Optimization.,  60  (14): [PMID:28657314] [10.1021/acs.jmedchem.7b00485]

Source