ID: ALA5194516
Chembl Id: CHEMBL5194516
PubChem CID: 168284679
Max Phase: Preclinical
Molecular Formula: C17H15NO2
Molecular Weight: 265.31
Associated Items:
Canonical SMILES: COc1c(-c2ccccc2)c2ccc(C)cc2[nH]c1=O
Standard InChI: InChI=1S/C17H15NO2/c1-11-8-9-13-14(10-11)18-17(19)16(20-2)15(13)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,18,19)
Standard InChI Key: RBVQAYDNHULOHB-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 265.31 | Molecular Weight (Monoisotopic): 265.1103 | AlogP: 3.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.93 | CX Basic pKa: | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -0.27 |
| 1. El-Elimat T, Raja HA, Figueroa M, Al Sharie AH, Bunch RL, Oberlies NH.. (2021) Freshwater Fungi as a Source of Chemical Diversity: A Review., 84 (3.0): [PMID:33662206] [10.1021/acs.jnatprod.0c01340] |
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