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

ID: ALA4101575

Chembl Id: CHEMBL4101575

PubChem CID: 118540615

Max Phase: Preclinical

Molecular Formula: C28H33ClN6O2S

Molecular Weight: 553.13

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c(Cl)c1

Standard InChI:  InChI=1S/C28H33ClN6O2S/c1-19-14-15-23(22(29)17-19)30-26(36)13-7-5-4-6-10-16-38-28-32-31-25(34(28)2)18-24-20-11-8-9-12-21(20)27(37)35(3)33-24/h8-9,11-12,14-15,17H,4-7,10,13,16,18H2,1-3H3,(H,30,36)

Standard InChI Key:  MCTBYYCYUAICJF-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: 553.13Molecular Weight (Monoisotopic): 552.2074AlogP: 5.69#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: 12.93CX Basic pKa: 1.32CX LogP: 5.96CX LogD: 5.96
Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.18Np Likeness Score: -1.91

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