ID: ALA2286524
Chembl Id: CHEMBL2286524
PubChem CID: 76309167
Max Phase: Preclinical
Molecular Formula: C19H19N3O2S
Molecular Weight: 353.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1s/c(=N\Cc2ccccc2)n(-c2ccccc2)c1N
Standard InChI: InChI=1S/C19H19N3O2S/c1-2-24-18(23)16-17(20)22(15-11-7-4-8-12-15)19(25-16)21-13-14-9-5-3-6-10-14/h3-12H,2,13,20H2,1H3/b21-19-
Standard InChI Key: PCRAWKIOTYUIBX-VZCXRCSSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 353.45 | Molecular Weight (Monoisotopic): 353.1198 | AlogP: 3.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.61 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.13 | CX LogP: 4.31 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.18 |
| 1. Liu J, Liang Y, He H. (2013) Synthesis, characterization and herbicidal activity of new thiazoline derivatives, 24 (3): [10.1016/j.cclet.2013.01.036] |
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