| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2268785
Max Phase: Preclinical
Molecular Formula: C28H24N2O2
Molecular Weight: 420.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1/C=N/c1ccc(CCc2ccc(/N=C/c3ccccc3O)cc2)cc1
Standard InChI: InChI=1S/C28H24N2O2/c31-27-7-3-1-5-23(27)19-29-25-15-11-21(12-16-25)9-10-22-13-17-26(18-14-22)30-20-24-6-2-4-8-28(24)32/h1-8,11-20,31-32H,9-10H2/b29-19+,30-20+
Standard InChI Key: SWZMZYFEVLMOOR-CZYCKNNWSA-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: 420.51 | Molecular Weight (Monoisotopic): 420.1838 | AlogP: 6.38 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.53 | CX Basic pKa: 2.64 | CX LogP: 7.65 | CX LogD: 7.62 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -0.34 |
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):