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

ID: ALA4862957

Chembl Id: CHEMBL4862957

PubChem CID: 164625462

Max Phase: Preclinical

Molecular Formula: C31H39Cl2N7O2S

Molecular Weight: 644.67

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c2ccccc2c1=O

Standard InChI:  InChI=1S/C31H39Cl2N7O2S/c1-38(2)17-11-18-40-30(42)24-13-9-8-12-23(24)27(37-40)21-28-35-36-31(39(28)3)43-19-10-6-4-5-7-14-29(41)34-26-16-15-22(32)20-25(26)33/h8-9,12-13,15-16,20H,4-7,10-11,14,17-19,21H2,1-3H3,(H,34,41)

Standard InChI Key:  WSSZFFYJMSHQBH-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4862957

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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: 644.67Molecular Weight (Monoisotopic): 643.2263AlogP: 6.45#Rotatable Bonds: 16
Polar Surface Area: 97.94Molecular Species: BASEHBA: 9HBD: 1
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.73CX Basic pKa: 9.29CX LogP: 6.13CX LogD: 4.24
Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.11Np Likeness Score: -1.97

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