ID: ALA4551488
Chembl Id: CHEMBL4551488
PubChem CID: 102152189
Max Phase: Preclinical
Molecular Formula: C23H30O5
Molecular Weight: 386.49
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(OC(C)=O)c(C(C)C)cc3C(=O)C[C@@H]12
Standard InChI: InChI=1S/C23H30O5/c1-13(2)15-10-16-17(11-19(15)28-14(3)24)22(4)8-7-9-23(5,21(26)27-6)20(22)12-18(16)25/h10-11,13,20H,7-9,12H2,1-6H3/t20-,22-,23-/m1/s1
Standard InChI Key: DYWGHWWGHQMUBE-YMPZKCBVSA-N
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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 |
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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: 386.49 | Molecular Weight (Monoisotopic): 386.2093 | AlogP: 4.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: 1.92 |
| 1. Hamulić D, Stadler M, Hering S, Padrón JM, Padrón JM, Bassett R, Rivas F, Loza-Mejía MA, Dea-Ayuela MA, González-Cardenete MA.. (2019) Synthesis and Biological Studies of (+)-Liquiditerpenoic Acid A (Abietopinoic Acid) and Representative Analogues: SAR Studies., 82 (4): [PMID:30840453] [10.1021/acs.jnatprod.8b00884] |
| 2. González-Cardenete MA, Hamulić D, Miquel-Leal FJ, González-Zapata N, Jimenez-Jarava OJ, Brand YM, Restrepo-Mendez LC, Martinez-Gutierrez M, Betancur-Galvis LA, Marín ML.. (2022) Antiviral Profiling of C-18- or C-19-Functionalized Semisynthetic Abietane Diterpenoids., 85 (8.0): [PMID:35969814] [10.1021/acs.jnatprod.2c00464] |
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