ID: ALA19078
Chembl Id: CHEMBL19078
PubChem CID: 44272585
Max Phase: Preclinical
Molecular Formula: C20H20ClNO3
Molecular Weight: 357.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCCC#N
Standard InChI: InChI=1S/C20H20ClNO3/c1-15(23)19-13-18(25-14-16-6-5-7-17(21)12-16)8-9-20(19)24-11-4-2-3-10-22/h5-9,12-13H,2-4,11,14H2,1H3
Standard InChI Key: IWWFLNBRMIPPBJ-UHFFFAOYSA-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 |
|---|
| Molecular Weight: 357.84 | Molecular Weight (Monoisotopic): 357.1132 | AlogP: 5.19 | #Rotatable Bonds: 9 |
| Polar Surface Area: 59.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.46 | Np Likeness Score: -0.99 |
| 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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