| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2268782
Max Phase: Preclinical
Molecular Formula: C30H28N2O2
Molecular Weight: 448.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/c2ccc(CCc3ccc(/N=C/c4ccc(OC)cc4)cc3)cc2)cc1
Standard InChI: InChI=1S/C30H28N2O2/c1-33-29-17-9-25(10-18-29)21-31-27-13-5-23(6-14-27)3-4-24-7-15-28(16-8-24)32-22-26-11-19-30(34-2)20-12-26/h5-22H,3-4H2,1-2H3/b31-21+,32-22+
Standard InChI Key: FOSOJOKQJFZOKV-RWRHWQIFSA-N
Associated Targets(non-human)
Penicillium citrinum 522 Activities
Fusarium oxysporum 3998 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: 448.57 | Molecular Weight (Monoisotopic): 448.2151 | AlogP: 6.99 | #Rotatable Bonds: 9 |
| Polar Surface Area: 43.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.29 | CX LogP: 7.94 | CX LogD: 7.94 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: -0.44 |
References
| 1. Siddiqui IR, Singh PK, Singh J, Singh J.. (2003) Synthesis and fungicidal activity of novel 4,4'-bis(2' '-aryl-5' '-methyl/unsubstituted-4' '-oxo-thiazolidin-3' '-yl) bibenzyl., 51 (24): [PMID:14611172] [10.1021/jf0342324] |
Source
Source(1):