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ID: ALA46518
Max Phase: Preclinical
Molecular Formula: C21H30O2
Molecular Weight: 314.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
Standard InChI: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9,12-13,16-17,22H,5-8,10-11H2,1-4H3
Standard InChI Key: HCAWPGARWVBULJ-UHFFFAOYSA-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: 314.47 | Molecular Weight (Monoisotopic): 314.2246 | AlogP: 5.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.03 | CX Basic pKa: | CX LogP: 5.94 | CX LogD: 5.94 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: 2.19 |
References
| 1. PubChem BioAssay data set, |
