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Compounds
ALA4102828

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

ID: ALA4102828

Chembl Id: CHEMBL4102828

Cas Number: 210411-29-3

PubChem CID: 2821848

Max Phase: Preclinical

Molecular Formula: C21H18Cl2N6O2S

Molecular Weight: 489.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl

Standard InChI: InChI=1S/C21H18Cl2N6O2S/c1-28-18(10-17-13-5-3-4-6-14(13)20(31)29(2)27-17)25-26-21(28)32-11-19(30)24-16-8-7-12(22)9-15(16)23/h3-9H,10-11H2,1-2H3,(H,24,30)

Standard InChI Key: RUZXXRYUPQCFAF-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4102828
N-(2,4-dichlorophenyl)-2-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

Associated Targets(Human)

IL15 Tchem IL15-IL15 receptor (108 Activities)

Discover Target: IL15

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IL15 Tchem Interleukin-15 (50 Activities)

Discover Target: IL15

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

IL2 Tchem Interleukin-2 (144 Activities)

Discover Target: IL2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Il15 Interleukin-15 (50 Activities)

Discover Target: Il15

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 489.39	Molecular Weight (Monoisotopic): 488.0589	AlogP: 3.69	#Rotatable Bonds: 6
Polar Surface Area: 94.70	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.34	CX Basic pKa: 1.28	CX LogP: 3.54	CX LogD: 3.54
Aromatic Rings: 4	Heavy Atoms: 32	QED Weighted: 0.42	Np Likeness Score: -2.46

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]
2. 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

Source(1):

Scientific Literature