ID: ALA2253363
Chembl Id: CHEMBL2253363
PubChem CID: 76308320
Max Phase: Preclinical
Molecular Formula: C17H20N4O2S2
Molecular Weight: 376.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1c(SC)nn(-c2ccccc2)c1NCCCN=C=S
Standard InChI: InChI=1S/C17H20N4O2S2/c1-3-23-17(22)14-15(19-11-7-10-18-12-24)21(20-16(14)25-2)13-8-5-4-6-9-13/h4-6,8-9,19H,3,7,10-11H2,1-2H3
Standard InChI Key: OCEWHSMXNKNDCR-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 376.51 | Molecular Weight (Monoisotopic): 376.1028 | AlogP: 3.68 | #Rotatable Bonds: 9 |
| 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: 1.40 | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.24 | Np Likeness Score: -1.08 |
| 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] |
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