| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2268783
Max Phase: Preclinical
Molecular Formula: C28H22Cl2N2
Molecular Weight: 457.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(/C=N/c2ccc(CCc3ccc(/N=C/c4ccc(Cl)cc4)cc3)cc2)cc1
Standard InChI: InChI=1S/C28H22Cl2N2/c29-25-11-3-23(4-12-25)19-31-27-15-7-21(8-16-27)1-2-22-9-17-28(18-10-22)32-20-24-5-13-26(30)14-6-24/h3-20H,1-2H2/b31-19+,32-20+
Standard InChI Key: AJHAWLCKFWDRND-GKTLAHRSSA-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: 457.40 | Molecular Weight (Monoisotopic): 456.1160 | AlogP: 8.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 24.72 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.17 | CX LogP: 9.47 | CX LogD: 9.47 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.25 | Np Likeness Score: -0.64 |
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):