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ID: ALA3273424
Max Phase: Preclinical
Molecular Formula: C15H14O4
Molecular Weight: 258.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OC[C@H]2CC=C[C@H](c3ccc4c(c3)OCO4)[C@H]12
Standard InChI: InChI=1S/C15H14O4/c16-15-14-10(7-17-15)2-1-3-11(14)9-4-5-12-13(6-9)19-8-18-12/h1,3-6,10-11,14H,2,7-8H2/t10-,11-,14-/m1/s1
Standard InChI Key: PRUSYNXKEYBXMX-JTNHKYCSSA-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: 258.27 | Molecular Weight (Monoisotopic): 258.0892 | AlogP: 2.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 44.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.57 | Np Likeness Score: 1.22 |
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):