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ID: ALA541017
Max Phase: Preclinical
Molecular Formula: C20H30O
Molecular Weight: 286.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=C1CCC2=C(CC[C@H]3[C@](C)(C=O)CCC[C@]23C)C1
Standard InChI: InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h13,18H,5-12H2,1-4H3/t18-,19-,20+/m0/s1
Standard InChI Key: HDUMWSYHQXDOBY-SLFFLAALSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 286.46 | Molecular Weight (Monoisotopic): 286.2297 | AlogP: 5.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.07 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: 3.00 |
References
| 1. González MA, Correa-Royero J, Agudelo L, Mesa A, Betancur-Galvis L.. (2009) Synthesis and biological evaluation of abietic acid derivatives., 44 (6): [PMID:19217699] [10.1016/j.ejmech.2009.01.014] |
