| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2251236
Max Phase: Preclinical
Molecular Formula: C21H19N5S2
Molecular Weight: 405.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(SCc2ccccc2)nn(-c2ccccc2)c1NCCCN=C=S
Standard InChI: InChI=1S/C21H19N5S2/c22-14-19-20(24-13-7-12-23-16-27)26(18-10-5-2-6-11-18)25-21(19)28-15-17-8-3-1-4-9-17/h1-6,8-11,24H,7,12-13,15H2
Standard InChI Key: KXIRRNNQYVSBIV-UHFFFAOYSA-N
Associated Targets(non-human)
Trifolium repens 19 Activities
Dactylis glomerata 15 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cyperus iria 145 Activities
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Echinochloa crus-galli 3685 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 |
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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: 405.55 | Molecular Weight (Monoisotopic): 405.1082 | AlogP: 4.94 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.45 | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.24 | Np Likeness Score: -1.35 |
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):