| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2268784
Max Phase: Preclinical
Molecular Formula: C32H32N2O4
Molecular Weight: 508.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/c2ccc(CCc3ccc(/N=C/c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC
Standard InChI: InChI=1S/C32H32N2O4/c1-35-29-17-11-25(19-31(29)37-3)21-33-27-13-7-23(8-14-27)5-6-24-9-15-28(16-10-24)34-22-26-12-18-30(36-2)32(20-26)38-4/h7-22H,5-6H2,1-4H3/b33-21+,34-22+
Standard InChI Key: QGRZHFUUWDDJOH-WXGDAXOSSA-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 |
|---|
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: 508.62 | Molecular Weight (Monoisotopic): 508.2362 | AlogP: 7.01 | #Rotatable Bonds: 11 |
| Polar Surface Area: 61.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.00 | CX LogP: 7.63 | CX LogD: 7.63 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.20 | 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):