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ID: ALA4539026
Max Phase: Preclinical
Molecular Formula: C29H32N2O
Molecular Weight: 424.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(=O)N1CCC2(Cc3cccc(C)c3)c3ccccc3N(Cc3cccc(C)c3)C12
Standard InChI: InChI=1S/C29H32N2O/c1-4-27(32)30-16-15-29(19-23-11-7-9-21(2)17-23)25-13-5-6-14-26(25)31(28(29)30)20-24-12-8-10-22(3)18-24/h5-14,17-18,28H,4,15-16,19-20H2,1-3H3
Standard InChI Key: MQZXOMPTUHROEC-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: 424.59 | Molecular Weight (Monoisotopic): 424.2515 | AlogP: 5.77 | #Rotatable Bonds: 5 |
| 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: 6.99 | CX LogD: 6.99 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -0.03 |
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):