ID: ALA2286525
Chembl Id: CHEMBL2286525
PubChem CID: 76334562
Max Phase: Preclinical
Molecular Formula: C16H21N3O2S
Molecular Weight: 319.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC/N=c1\sc(C(=O)OCC)c(N)n1-c1ccccc1
Standard InChI: InChI=1S/C16H21N3O2S/c1-3-5-11-18-16-19(12-9-7-6-8-10-12)14(17)13(22-16)15(20)21-4-2/h6-10H,3-5,11,17H2,1-2H3/b18-16-
Standard InChI Key: UDMQIEFSDLESCW-VLGSPTGOSA-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 |
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| Molecular Weight: 319.43 | Molecular Weight (Monoisotopic): 319.1354 | AlogP: 3.00 | #Rotatable Bonds: 6 |
| 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: 6.78 | CX LogP: 3.90 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -1.25 |
| 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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