| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4457006
Max Phase: Preclinical
Molecular Formula: C28H31N3O
Molecular Weight: 425.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1NC(=O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1
Standard InChI: InChI=1S/C28H31N3O/c1-20-10-8-11-21(2)27(20)31-28(32)26(29-17-9-14-22-12-4-3-5-13-22)18-23-19-30-25-16-7-6-15-24(23)25/h3-8,10-13,15-16,19,26,29-30H,9,14,17-18H2,1-2H3,(H,31,32)
Standard InChI Key: SQJYZXVJDCAZFL-UHFFFAOYSA-N
Associated Targets(Human)
Tumor necrosis factor ligand superfamily member 11 138 Activities
TNF-alpha 1897 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Tumor necrosis factor ligand superfamily member 11/11A 69 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 425.58 | Molecular Weight (Monoisotopic): 425.2467 | AlogP: 5.56 | #Rotatable Bonds: 9 |
| Polar Surface Area: 56.92 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.62 | CX Basic pKa: 9.07 | CX LogP: 6.53 | CX LogD: 4.86 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -0.60 |
References
| 1. Jiang M, Peng L, Yang K, Wang T, Yan X, Jiang T, Xu J, Qi J, Zhou H, Qian N, Zhou Q, Chen B, Xu X, Deng L, Yang C.. (2019) Development of Small-Molecules Targeting Receptor Activator of Nuclear Factor-κB Ligand (RANKL)-Receptor Activator of Nuclear Factor-κB (RANK) Protein-Protein Interaction by Structure-Based Virtual Screening and Hit Optimization., 62 (11): [PMID:31082234] [10.1021/acs.jmedchem.8b02027] |
| 2. Yang K, Li S, Wang T, Yan X, He Q, Ning R, Xu X, Yao W, Zhang X, Yang C, Jiang M, Deng L.. (2022) Development of an Orally Active Small-Molecule Inhibitor of Receptor Activator of Nuclear Factor-κB Ligand., 65 (16.0): [PMID:35960655] [10.1021/acs.jmedchem.2c00081] |
Source
Source(1):