ID: ALA4483707
Chembl Id: CHEMBL4483707
PubChem CID: 155540788
Max Phase: Preclinical
Molecular Formula: C16H18O3
Molecular Weight: 258.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)[C@@H](C)c1ccc2c(C)cc(O)c(C)c2c1
Standard InChI: InChI=1S/C16H18O3/c1-9-7-15(17)11(3)14-8-12(5-6-13(9)14)10(2)16(18)19-4/h5-8,10,17H,1-4H3/t10-/m0/s1
Standard InChI Key: OFFMAJGHURTMLL-JTQLQIEISA-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: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 258.32 | Molecular Weight (Monoisotopic): 258.1256 | AlogP: 3.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.27 | CX Basic pKa: ┄ | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: 0.59 |
| 1. Singh R, Mandrah K, Asati A, Patel DK, Goel B, Vishwakarma RA, Roy SK, Jain SK.. (2019) Transformation of Santonin to a Naproxen Analogue with Anti-Inflammatory Activity., 82 (6): [PMID:31125226] [10.1021/acs.jnatprod.8b00318] |
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