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ID: ALA4579183
Max Phase: Preclinical
Molecular Formula: C31H36N2O
Molecular Weight: 452.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12
Standard InChI: InChI=1S/C31H36N2O/c1-4-5-16-29(34)32-18-17-31(21-25-12-8-10-23(2)19-25)27-14-6-7-15-28(27)33(30(31)32)22-26-13-9-11-24(3)20-26/h6-15,19-20,30H,4-5,16-18,21-22H2,1-3H3
Standard InChI Key: URDCMYOBAFFTHM-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: 452.64 | Molecular Weight (Monoisotopic): 452.2828 | AlogP: 6.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 23.55 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.88 | CX LogD: 7.88 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -0.01 |
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):