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ID: ALA109085
Max Phase: Preclinical
Molecular Formula: C19H18O3
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(COc2ccc3c(C)c(C)c(=O)oc3c2)c1
Standard InChI: InChI=1S/C19H18O3/c1-12-5-4-6-15(9-12)11-21-16-7-8-17-13(2)14(3)19(20)22-18(17)10-16/h4-10H,11H2,1-3H3
Standard InChI Key: XZZUNARGJTUDCF-UHFFFAOYSA-N
Associated Targets(Human)
MAOB Tclin Monoamine oxidase B (8835 Activities)
ACHE Tclin Acetylcholinesterase (18204 Activities)
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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: 294.35 | Molecular Weight (Monoisotopic): 294.1256 | AlogP: 4.30 | #Rotatable Bonds: 3 |
| 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: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -0.53 |
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. Novaroli L, Daina A, Favre E, Bravo J, Carotti A, Leonetti F, Catto M, Carrupt PA, Reist M.. (2006) Impact of species-dependent differences on screening, design, and development of MAO B inhibitors., 49 (21): [PMID:17034132] [10.1021/jm060441e] |
| 4. 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):