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ID: ALA2253361
Max Phase: Preclinical
Molecular Formula: C23H24N4O2S2
Molecular Weight: 452.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(SCc2ccccc2)nn(-c2ccccc2)c1NCCCN=C=S
Standard InChI: InChI=1S/C23H24N4O2S2/c1-2-29-23(28)20-21(25-15-9-14-24-17-30)27(19-12-7-4-8-13-19)26-22(20)31-16-18-10-5-3-6-11-18/h3-8,10-13,25H,2,9,14-16H2,1H3
Standard InChI Key: LVVDNSMAAHNXCF-UHFFFAOYSA-N
Associated Targets(non-human)
Trifolium repens 19 Activities
Dactylis glomerata 15 Activities
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Cyperus iria 145 Activities
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Echinochloa crus-galli 3685 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 452.61 | Molecular Weight (Monoisotopic): 452.1341 | AlogP: 5.25 | #Rotatable Bonds: 11 |
| Polar Surface Area: 68.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.34 | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.14 | Np Likeness Score: -1.09 |
References
| 1. Wu H, Feng JT, Lin KC, Zhang X.. (2012) Synthesis and herbicidal activity of substituted pyrazole isothiocyanates., 17 (10): [PMID:23075815] [10.3390/molecules171012187] |
Source
Source(1):