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ID: ALA4570183
Max Phase: Preclinical
Molecular Formula: C16H22N2O2
Molecular Weight: 274.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)C(=O)N1CCCC2(O)c3ccccc3N(C)C12
Standard InChI: InChI=1S/C16H22N2O2/c1-11(2)14(19)18-10-6-9-16(20)12-7-4-5-8-13(12)17(3)15(16)18/h4-5,7-8,11,15,20H,6,9-10H2,1-3H3
Standard InChI Key: KNUQICJQBSMNPD-UHFFFAOYSA-N
Associated Targets(non-human)
Verticillium dahliae 119 Activities
Fusarium oxysporum f. sp. vasinfectum 242 Activities
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Cytospora 178 Activities
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Aspergillus flavus 8875 Activities
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Penicillium citrinum 522 Activities
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Fusarium oxysporum 3998 Activities
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Colletotrichum orbiculare 93 Activities
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Aspergillus niger 16508 Activities
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Curvularia lunata 722 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Ralstonia solanacearum 520 Activities
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Bacillus cereus 7522 Activities
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Staphylococcus aureus 210822 Activities
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Candida 1648 Activities
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Cryptococcus neoformans 21258 Activities
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Candida tropicalis 8381 Activities
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Acetylcholinesterase 12221 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 274.36 | Molecular Weight (Monoisotopic): 274.1681 | AlogP: 1.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.09 | CX Basic pKa: | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: 0.46 |
References
| 1. Zheng S, Zhu R, Zhou X, Chen L, Bai H, Zhang J.. (2019) Synthesis and biological evaluation of calycanthaceous alkaloid analogs., 27 (21): [PMID:31521458] [10.1016/j.bmc.2019.115088] |
Source
Source(1):