| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2268792
Max Phase: Preclinical
Molecular Formula: C34H32N2O6S2
Molecular Weight: 628.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc([C@@H]2SCC(=O)N2c2ccc(CCc3ccc(N4C(=O)CS[C@H]4c4ccc(O)c(OC)c4)cc3)cc2)ccc1O
Standard InChI: InChI=1S/C34H32N2O6S2/c1-41-29-17-23(9-15-27(29)37)33-35(31(39)19-43-33)25-11-5-21(6-12-25)3-4-22-7-13-26(14-8-22)36-32(40)20-44-34(36)24-10-16-28(38)30(18-24)42-2/h5-18,33-34,37-38H,3-4,19-20H2,1-2H3/t33-,34-/m0/s1
Standard InChI Key: FCYLNVMVCQMYKW-HEVIKAOCSA-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: 628.77 | Molecular Weight (Monoisotopic): 628.1702 | AlogP: 6.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.54 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.61 | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 6.00 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.22 | Np Likeness Score: -0.14 |
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):