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ID: ALA4591695
Max Phase: Preclinical
Molecular Formula: C34H34N2O2
Molecular Weight: 502.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1CN1c2ccccc2C2(Cc3ccccc3C)CCN(C(=O)COc3ccccc3)C12
Standard InChI: InChI=1S/C34H34N2O2/c1-25-12-6-8-14-27(25)22-34-20-21-35(32(37)24-38-29-16-4-3-5-17-29)33(34)36(31-19-11-10-18-30(31)34)23-28-15-9-7-13-26(28)2/h3-19,33H,20-24H2,1-2H3
Standard InChI Key: FZUGFUNPCITRGQ-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: 502.66 | Molecular Weight (Monoisotopic): 502.2620 | AlogP: 6.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.81 | CX LogD: 7.81 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -0.21 |
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):