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ID: ALA2271705
Max Phase: Preclinical
Molecular Formula: C10H11ClO
Molecular Weight: 182.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C[C@](C)(/C=C/Cl)C=CC1=O
Standard InChI: InChI=1S/C10H11ClO/c1-8-7-10(2,5-6-11)4-3-9(8)12/h3-7H,1-2H3/b6-5+/t10-/m0/s1
Standard InChI Key: YXIXJSWFTXEXSD-PORFMDCZSA-N
Associated Targets(non-human)
Hordeum vulgare 329 Activities
Spodoptera littoralis 798 Activities
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Leptinotarsa decemlineata 1161 Activities
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Rhopalosiphum padi 121 Activities
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Myzus persicae 1112 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: 182.65 | Molecular Weight (Monoisotopic): 182.0498 | AlogP: 2.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.07 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.61 | Np Likeness Score: 1.99 |
References
| 1. Argandoña VH, Rovirosa J, San-Martín A, Riquelme A, Díaz-Marrero AR, Cueto M, Darias J, Santana O, Guadaño A, González-Coloma A.. (2002) Antifeedant effects of marine halogenated monoterpenes., 50 (24): [PMID:12428955] [10.1021/jf025857p] |
Source
Source(1):