| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4538181
Max Phase: Preclinical
Molecular Formula: C29H48O
Molecular Weight: 412.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
Standard InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1
Standard InChI Key: JZVFJDZBLUFKCA-INYURWPISA-N
Associated Targets(Human)
Vanilloid receptor 8273 Activities
Associated Targets(non-human)
Cyclooxygenase-2 1953 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cyclooxygenase-1 5266 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
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: 412.70 | Molecular Weight (Monoisotopic): 412.3705 | AlogP: 7.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.48 | CX LogD: 7.48 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: 2.85 |
References
| 1. Rodríguez-Soacha DA, Scheiner M, Decker M.. (2019) Multi-target-directed-ligands acting as enzyme inhibitors and receptor ligands., 180 [PMID:31401465] [10.1016/j.ejmech.2019.07.040] |
Source
Source(1):