| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4639358
Max Phase: Preclinical
Molecular Formula: C16H13NO6
Molecular Weight: 315.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)c1
Standard InChI: InChI=1S/C16H13NO6/c1-23-12-4-2-3-10(7-12)5-6-14(18)11-8-13(17(21)22)16(20)15(19)9-11/h2-9,19-20H,1H3/b6-5+
Standard InChI Key: DHGXBHJKUXTFTF-AATRIKPKSA-N
Associated Targets(Human)
Catechol O-methyltransferase 404 Activities
Monoamine oxidase A 11911 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: 315.28 | Molecular Weight (Monoisotopic): 315.0743 | AlogP: 2.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.90 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.61 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.29 | Np Likeness Score: -0.28 |
References
| 1. Hitge R, Smit S, Petzer A, Petzer JP.. (2020) Evaluation of nitrocatechol chalcone and pyrazoline derivatives as inhibitors of catechol-O-methyltransferase and monoamine oxidase., 30 (12): [PMID:32299731] [10.1016/j.bmcl.2020.127188] |
Source
Source(1):