| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3273425
Max Phase: Preclinical
Molecular Formula: C17H20O5
Molecular Weight: 304.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@H]2C=CC[C@@H]3COC(=O)[C@H]32)cc(OC)c1OC
Standard InChI: InChI=1S/C17H20O5/c1-19-13-7-11(8-14(20-2)16(13)21-3)12-6-4-5-10-9-22-17(18)15(10)12/h4,6-8,10,12,15H,5,9H2,1-3H3/t10-,12-,15-/m1/s1
Standard InChI Key: KVNSVNHKVYSNRB-IXPVHAAZSA-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 |
|---|
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: 304.34 | Molecular Weight (Monoisotopic): 304.1311 | AlogP: 2.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: 1.10 |
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):