N-(2,4-dichlorophenyl)-2-((5-((3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamide

ID: ALA4846844

Chembl Id: CHEMBL4846844

PubChem CID: 164608756

Max Phase: Preclinical

Molecular Formula: C26H28Cl2N6O2S

Molecular Weight: 559.52

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)[nH]2)c2ccccc2c1=O

Standard InChI:  InChI=1S/C26H28Cl2N6O2S/c1-34-25(36)19-10-7-6-9-18(19)22(33-34)16-23-30-26(32-31-23)37-14-8-4-2-3-5-11-24(35)29-21-13-12-17(27)15-20(21)28/h6-7,9-10,12-13,15H,2-5,8,11,14,16H2,1H3,(H,29,35)(H,30,31,32)

Standard InChI Key:  HIZARHQUDAMZGG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4846844

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Associated Targets(Human)

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

Associated Targets(non-human)

Il15 Interleukin-15 (50 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 559.52Molecular Weight (Monoisotopic): 558.1372AlogP: 6.02#Rotatable Bonds: 12
Polar Surface Area: 105.56Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 6.55CX Basic pKa: 1.64CX LogP: 5.82CX LogD: 5.19
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.16Np Likeness Score: -1.69

References

1. Smadja J, Quéméner A, Maillasson M, Sicard B, Leray A, Arzel L, Lebreton J, Mortier E, Dubreuil D, Mathé-Allainmat M..  (2021)  Rational modification, synthesis and biological evaluation of N-substituted phthalazinone derivatives designed to target interleukine-15 protein.,  39  [PMID:33932805] [10.1016/j.bmc.2021.116161]

Source