| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5289073
Max Phase: Preclinical
Molecular Formula: C12H8O3
Molecular Weight: 200.19
Associated Items:
Representations
Canonical SMILES: C#CCOc1cccc2oc(=O)ccc12
Standard InChI: InChI=1S/C12H8O3/c1-2-8-14-10-4-3-5-11-9(10)6-7-12(13)15-11/h1,3-7H,8H2
Standard InChI Key: XWFITGVIMAVRMA-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2A6 2861 Activities
Cytochrome P450 3A4 53859 Activities
| 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: | 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 |
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Properties
| Molecular Weight: 200.19 | Molecular Weight (Monoisotopic): 200.0473 | AlogP: 1.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.55 | Np Likeness Score: -0.42 |
References
| 1. Yamaguchi Y, Nishizono N, Kobayashi D, Yoshimura T, Wada K, Kobayashi K, Oda K.. (2023) Synthesis and biological evaluation of coumarin derivatives as selective CYP2A6 inhibitors., 86 [PMID:36889653] [10.1016/j.bmcl.2023.129206] |
Source
Source(1):