| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA420775
Max Phase: Preclinical
Molecular Formula: C22H18N2O5
Molecular Weight: 390.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(NC(=O)c2ccccc2O)cc1)Nc1ccc(O)c(O)c1
Standard InChI: InChI=1S/C22H18N2O5/c25-18-4-2-1-3-17(18)22(29)24-15-8-5-14(6-9-15)7-12-21(28)23-16-10-11-19(26)20(27)13-16/h1-13,25-27H,(H,23,28)(H,24,29)/b12-7+
Standard InChI Key: MDIWOVMQPXNFHM-KPKJPENVSA-N
Associated Targets(Human)
Arachidonate 15-lipoxygenase 7108 Activities
Associated Targets(non-human)
MAC13 45 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MAC16 28 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: 390.39 | Molecular Weight (Monoisotopic): 390.1216 | AlogP: 3.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 118.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.90 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.63 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.26 | Np Likeness Score: -0.55 |
References
| 1. Simpson J, Forrester R, Tisdale MJ, Billington DC, Rathbone DL.. (2003) Effect of catechol derivatives on cell growth and lipoxygenase activity., 13 (15): [PMID:12852938] [10.1016/s0960-894x(03)00528-6] |
Source
Source(1):