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ID: ALA4082163
Max Phase: Preclinical
Molecular Formula: C14H18O2
Molecular Weight: 218.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](Cc1ccccc1)[C@H]1CCCC(=O)O1
Standard InChI: InChI=1S/C14H18O2/c1-11(10-12-6-3-2-4-7-12)13-8-5-9-14(15)16-13/h2-4,6-7,11,13H,5,8-10H2,1H3/t11-,13+/m0/s1
Standard InChI Key: BVPKMAVQFAHVAM-WCQYABFASA-N
Associated Targets(Human)
A549 127892 Activities
MCF7 126967 Activities
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HBL-100 746 Activities
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Associated Targets(non-human)
Saccharomyces cerevisiae 19171 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: 218.30 | Molecular Weight (Monoisotopic): 218.1307 | AlogP: 2.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.30 | Molecular Species: | 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: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.73 | Np Likeness Score: 1.09 |
References
| 1. Weber A, Döhl K, Sachs J, Nordschild ACM, Schröder D, Kulik A, Fischer T, Schmitt L, Teusch N, Pietruszka J.. (2017) Synthesis and cytotoxic activities of goniothalamins and derivatives., 25 (22): [PMID:28214230] [10.1016/j.bmc.2017.02.004] |
Source
Source(1):