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ID: ALA32021
Max Phase: Preclinical
Molecular Formula: C15H15NO5
Molecular Weight: 289.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccccc2[N+](=O)[O-])c(OC)c1OC
Standard InChI: InChI=1S/C15H15NO5/c1-19-13-9-8-11(14(20-2)15(13)21-3)10-6-4-5-7-12(10)16(17)18/h4-9H,1-3H3
Standard InChI Key: CZHCRSXHXZZCPK-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 91556 Activities
Associated Targets(non-human)
Tubulin polymerization-promoting protein 21 Activities
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Nicotiana tabacum 382 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: 289.29 | Molecular Weight (Monoisotopic): 289.0950 | AlogP: 3.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: -0.26 |
References
| 1. Young DH, Tice CM, Michelotti EL, Roemmele RC, Slawecki RA, Rubio FM, Rolling JA.. (2001) Structure-activity relationships of phenylcyclohexene and biphenyl antitubulin compounds against plant and mammalian cells., 11 (11): [PMID:11378362] [10.1016/s0960-894x(01)00246-3] |
Source
Source(1):