| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4584084
Max Phase: Preclinical
Molecular Formula: C19H32O5
Molecular Weight: 340.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@@H]1C=CC(=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[C@@H](C)C[C@@H]1O[C@H]1C
Standard InChI: InChI=1S/C19H32O5/c1-6-14-7-8-18(21)24-17(14)10-15(20)12(3)19(22-5)11(2)9-16-13(4)23-16/h7-8,11-17,19-20H,6,9-10H2,1-5H3/t11-,12-,13-,14+,15+,16-,17+,19+/m0/s1
Standard InChI Key: AQQJWCANVMFTFP-UNZGICRGSA-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 |
|---|
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: 340.46 | Molecular Weight (Monoisotopic): 340.2250 | AlogP: 2.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 68.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.52 | Np Likeness Score: 2.11 |
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):