| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1907705
Max Phase: Preclinical
Molecular Formula: C22H23F3O7
Molecular Weight: 456.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)OC(=O)OC
Standard InChI: InChI=1S/C22H23F3O7/c1-14(26)19-10-17(30-11-15-5-4-6-16(9-15)22(23,24)25)7-8-20(19)31-13-18(12-28-2)32-21(27)29-3/h4-10,18H,11-13H2,1-3H3/t18-/m0/s1
Standard InChI Key: IADJXPUWYAVHDE-SFHVURJKSA-N
Associated Targets(Human)
Monoamine oxidase 395 Activities
Associated Targets(non-human)
Monoamine oxidase B 2209 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 |
|---|
Properties
| Molecular Weight: 456.41 | Molecular Weight (Monoisotopic): 456.1396 | AlogP: 4.66 | #Rotatable Bonds: 10 |
| Polar Surface Area: 80.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -0.55 |
References
| 1. Arvanitis AG, Scholfield EL, Grigoriadis D, Heytler PG, Bowdle J, Chorvat RJ. (1996) Alkylbenzyl ethers of hydroquinones as monoamine oxidase B inhibitors, 6 (2): [10.1016/0960-894X(95)00561-7] |
Source
Source(1):