| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3273423
Max Phase: Preclinical
Molecular Formula: C14H14O2
Molecular Weight: 214.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC[C@H]2CC=C[C@H](c3ccccc3)[C@H]12
Standard InChI: InChI=1S/C14H14O2/c15-14-13-11(9-16-14)7-4-8-12(13)10-5-2-1-3-6-10/h1-6,8,11-13H,7,9H2/t11-,12-,13-/m1/s1
Standard InChI Key: FSIHQKLPZACRCL-JHJVBQTASA-N
Associated Targets(non-human)
Tubulin 2175 Activities
P815 244 Activities
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Molecule Features
| Natural Product: No | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 214.26 | Molecular Weight (Monoisotopic): 214.0994 | AlogP: 2.52 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.53 | Np Likeness Score: 1.17 |
References
| 1. Smissman EE, Murray RJ, McChesney JD, Houston LL, Pazdernik TL.. (1976) Podophyllotoxin analogs. 1. Synthesis and biological evaluation of certain trans-2-aryl-trans-6-hydroxymethyl-3-cyclohexenecarboxylic acid gamma-lactones as antimitotic agents., 19 (1): [PMID:812990] [10.1021/jm00223a025] |
Source
Source(1):