| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2170257
Max Phase: Preclinical
Molecular Formula: C28H25NO2
Molecular Weight: 407.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2OC(c3ccccc3)CC2c2ccc(-c3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C28H25NO2/c1-30-26-18-16-25(17-19-26)29-27(20-28(31-29)24-10-6-3-7-11-24)23-14-12-22(13-15-23)21-8-4-2-5-9-21/h2-19,27-28H,20H2,1H3
Standard InChI Key: HVZZEQYZTIMZPM-UHFFFAOYSA-N
Associated Targets(non-human)
Lasiodiplodia theobromae 193 Activities
Fusarium verticillioides 912 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Aspergillus flavus 8875 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 407.51 | Molecular Weight (Monoisotopic): 407.1885 | AlogP: 6.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 21.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.03 | CX LogD: 7.03 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.36 | Np Likeness Score: -0.36 |
References
| 1. Kathiravan MK, Salake AB, Chothe AS, Dudhe PB, Watode RP, Mukta MS, Gadhwe S.. (2012) The biology and chemistry of antifungal agents: a review., 20 (19): [PMID:22902032] [10.1016/j.bmc.2012.04.045] |
Source
Source(1):