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ID: ALA2288592
Max Phase: Preclinical
Molecular Formula: C16H19NO3
Molecular Weight: 273.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc([C@H]2CC=CC[C@@H]2C#N)c(OC)c1OC
Standard InChI: InChI=1S/C16H19NO3/c1-18-14-9-8-13(15(19-2)16(14)20-3)12-7-5-4-6-11(12)10-17/h4-5,8-9,11-12H,6-7H2,1-3H3/t11-,12+/m1/s1
Standard InChI Key: YMSJGHDALRIUAE-NEPJUHHUSA-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: 273.33 | Molecular Weight (Monoisotopic): 273.1365 | AlogP: 3.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.48 | 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: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 0.20 |
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] |
| 2. 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):