| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA107488
Max Phase: Preclinical
Molecular Formula: C18H16O4
Molecular Weight: 296.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C)c2ccc(OCc3cccc(O)c3)cc2oc1=O
Standard InChI: InChI=1S/C18H16O4/c1-11-12(2)18(20)22-17-9-15(6-7-16(11)17)21-10-13-4-3-5-14(19)8-13/h3-9,19H,10H2,1-2H3
Standard InChI Key: GLRZWGPLUSPXHR-UHFFFAOYSA-N
Associated Targets(Human)
ACHE Tclin Acetylcholinesterase (18204 Activities)
Associated Targets(non-human)
Maoa Monoamine oxidase A (2058 Activities)
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Maob Monoamine oxidase B (2209 Activities)
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ache Acetylcholinesterase (12221 Activities)
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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: 296.32 | Molecular Weight (Monoisotopic): 296.1049 | AlogP: 3.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.37 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.04 |
References
| 1. Brühlmann C, Ooms F, Carrupt PA, Testa B, Catto M, Leonetti F, Altomare C, Carotti A.. (2001) Coumarins derivatives as dual inhibitors of acetylcholinesterase and monoamine oxidase., 44 (19): [PMID:11543689] [10.1021/jm010894d] |
| 2. Gnerre C, Catto M, Leonetti F, Weber P, Carrupt PA, Altomare C, Carotti A, Testa B.. (2000) Inhibition of monoamine oxidases by functionalized coumarin derivatives: biological activities, QSARs, and 3D-QSARs., 43 (25): [PMID:11123983] [10.1021/jm001028o] |
| 3. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK.. (2018) Privileged scaffolds as MAO inhibitors: Retrospect and prospects., 145 [PMID:29335210] [10.1016/j.ejmech.2018.01.003] |
Source
Source(1):