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ID: ALA4528886
Max Phase: Preclinical
Molecular Formula: C28H27F3N2O
Molecular Weight: 464.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(CN2c3ccccc3C3(Cc4cccc(C)c4)CCN(C(=O)C(F)(F)F)C23)c1
Standard InChI: InChI=1S/C28H27F3N2O/c1-19-7-5-9-21(15-19)17-27-13-14-32(26(34)28(29,30)31)25(27)33(24-12-4-3-11-23(24)27)18-22-10-6-8-20(2)16-22/h3-12,15-16,25H,13-14,17-18H2,1-2H3
Standard InChI Key: OINFTHWORGQWOA-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: 464.53 | Molecular Weight (Monoisotopic): 464.2075 | AlogP: 5.92 | #Rotatable Bonds: 4 |
| 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: 7.42 | CX LogD: 7.42 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -0.24 |
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):