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ID: ALA2021363
Max Phase: Preclinical
Molecular Formula: C18H27NO4
Molecular Weight: 321.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)NCCOc1ccc(C[C@@H]2CCCC[C@@H]2O)cc1
Standard InChI: InChI=1S/C18H27NO4/c1-2-22-18(21)19-11-12-23-16-9-7-14(8-10-16)13-15-5-3-4-6-17(15)20/h7-10,15,17,20H,2-6,11-13H2,1H3,(H,19,21)/t15-,17-/m0/s1
Standard InChI Key: JZHZZCDSDITRIS-RDJZCZTQSA-N
Associated Targets(non-human)
Acyrthosiphon pisum 40 Activities
Dysdercus cingulatus 6 Activities
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Galleria mellonella 128 Activities
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Pyrrhocoris apterus 46 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: 321.42 | Molecular Weight (Monoisotopic): 321.1940 | AlogP: 2.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.06 |
References
| 1. Rejzek M, Zarevucka M, Wimmer Z. (1992) Carbamate series of juvenoids, 2 (9): [10.1016/S0960-894X(00)80598-3] |
| 2. Svobodová H, Ryšavá H, Pavlík M, Saman D, Drašar P, Wimmer Z.. (2010) Steroid conjugates: Synthesis and preliminary biological testing of pro-juvenoids., 18 (23): [PMID:21036621] [10.1016/j.bmc.2010.10.013] |
Source
Source(1):