| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4474267
Max Phase: Preclinical
Molecular Formula: C18H30O4
Molecular Weight: 310.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C/C[C@H](C)[C@@H](O)[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC
Standard InChI: InChI=1S/C18H30O4/c1-5-7-8-12(3)18(21)13(4)15(19)11-16-14(6-2)9-10-17(20)22-16/h5,7,9-10,12-16,18-19,21H,6,8,11H2,1-4H3/b7-5+/t12-,13-,14+,15+,16+,18+/m0/s1
Standard InChI Key: DGTXWIIFBBXJAA-BZQBGSLUSA-N
Associated Targets(Human)
Tubulin alpha 84 Activities
Associated Targets(non-human)
3Y1 cell line 119 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: 310.43 | Molecular Weight (Monoisotopic): 310.2144 | AlogP: 2.84 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: 2.55 |
References
| 1. Coulup SK, Huang DS, Wong HL, Georg GI.. (2019) Identification of the Metabolic Profile of the α-Tubulin-Binding Natural Product (-)-Pironetin., 62 (3): [PMID:30693770] [10.1021/acs.jmedchem.8b01774] |
Source
Source(1):