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ID: ALA2253360
Max Phase: Preclinical
Molecular Formula: C12H18N4O2S2
Molecular Weight: 314.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1c(SC)nn(C)c1NCCCN=C=S
Standard InChI: InChI=1S/C12H18N4O2S2/c1-4-18-12(17)9-10(14-7-5-6-13-8-19)16(2)15-11(9)20-3/h14H,4-7H2,1-3H3
Standard InChI Key: MAFMQAWMFUEKDO-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: 314.44 | Molecular Weight (Monoisotopic): 314.0871 | AlogP: 2.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 68.51 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.93 | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.26 | Np Likeness Score: -0.93 |
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):