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

ID: ALA4851186

Chembl Id: CHEMBL4851186

PubChem CID: 164618410

Max Phase: Preclinical

Molecular Formula: C29H32Cl2N6O3S

Molecular Weight: 615.59

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2CCC=O)c2ccccc2c1=O

Standard InChI:  InChI=1S/C29H32Cl2N6O3S/c1-36-28(40)22-11-7-6-10-21(22)25(35-36)19-26-33-34-29(37(26)15-9-16-38)41-17-8-4-2-3-5-12-27(39)32-24-14-13-20(30)18-23(24)31/h6-7,10-11,13-14,16,18H,2-5,8-9,12,15,17,19H2,1H3,(H,32,39)

Standard InChI Key:  BKWOFDJZGMDOEV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4851186

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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: 615.59Molecular Weight (Monoisotopic): 614.1634AlogP: 6.08#Rotatable Bonds: 15
Polar Surface Area: 111.77Molecular Species: NEUTRALHBA: 9HBD: 1
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.73CX Basic pKa: 1.50CX LogP: 5.60CX LogD: 5.60
Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.10Np Likeness Score: -1.60

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