| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3629177
Max Phase: Preclinical
Molecular Formula: C26H27N5O5
Molecular Weight: 489.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nc3cc(NC(=O)CCCCOc4ccc(/C(N)=N/O)cc4)ccc3o2)cc1
Standard InChI: InChI=1S/C26H27N5O5/c1-34-20-12-7-18(8-13-20)29-26-30-22-16-19(9-14-23(22)36-26)28-24(32)4-2-3-15-35-21-10-5-17(6-11-21)25(27)31-33/h5-14,16,33H,2-4,15H2,1H3,(H2,27,31)(H,28,32)(H,29,30)
Standard InChI Key: HFTRNYFARDMCBM-UHFFFAOYSA-N
Associated Targets(non-human)
Arachidonate 5-lipoxygenase 121 Activities
Tumor necrosis factor ligand superfamily member 11 83 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: 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 |
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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: 489.53 | Molecular Weight (Monoisotopic): 489.2012 | AlogP: 4.86 | #Rotatable Bonds: 11 |
| Polar Surface Area: 144.23 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.93 | CX Basic pKa: 15.00 | CX LogP: 3.93 | CX LogD: 3.91 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.08 | Np Likeness Score: -1.19 |
References
| 1. Kang JH, Ting Z, Moon MR, Sim JS, Lee JM, Doh KE, Hong S, Cui M, Choi S, Chang HW, Park Choo HY, Yim M.. (2015) 5-Lipoxygenase inhibitors suppress RANKL-induced osteoclast formation via NFATc1 expression., 23 (21): [PMID:26432605] [10.1016/j.bmc.2015.09.025] |
Source
Source(1):