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ID: ALA31779
Max Phase: Preclinical
Molecular Formula: C16H17NO6
Molecular Weight: 319.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2ccc(OC)c(OC)c2OC)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C16H17NO6/c1-20-10-5-6-11(13(9-10)17(18)19)12-7-8-14(21-2)16(23-4)15(12)22-3/h5-9H,1-4H3
Standard InChI Key: FMKXKFXUJQNAHC-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: 319.31 | Molecular Weight (Monoisotopic): 319.1056 | AlogP: 3.30 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -0.29 |
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):