ID: ALA1907921
Chembl Id: CHEMBL1907921
PubChem CID: 57395778
Max Phase: Preclinical
Molecular Formula: C19H21ClO5
Molecular Weight: 364.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC[C@H](O)COc1ccc(OCc2cccc(Cl)c2)cc1C(C)=O
Standard InChI: InChI=1S/C19H21ClO5/c1-13(21)18-9-17(24-10-14-4-3-5-15(20)8-14)6-7-19(18)25-12-16(22)11-23-2/h3-9,16,22H,10-12H2,1-2H3/t16-/m0/s1
Standard InChI Key: XYKKEWPKVZCKON-INIZCTEOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 364.83 | Molecular Weight (Monoisotopic): 364.1078 | AlogP: 3.51 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.66 | CX Basic pKa: ┄ | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -0.74 |
| 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] |
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