| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289411
Max Phase: Preclinical
Molecular Formula: C19H22N4O3S
Molecular Weight: 386.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(C)sc2C(=O)NCCCn2ccnc2)cc1OC
Standard InChI: InChI=1S/C19H22N4O3S/c1-13-22-17(14-5-6-15(25-2)16(11-14)26-3)18(27-13)19(24)21-7-4-9-23-10-8-20-12-23/h5-6,8,10-12H,4,7,9H2,1-3H3,(H,21,24)
Standard InChI Key: UDPXPMDEGCNWOC-UHFFFAOYSA-N
Associated Targets(non-human)
Myzus persicae 1112 Activities
Phytophthora infestans 820 Activities
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Empoasca fabae 22 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: 386.48 | Molecular Weight (Monoisotopic): 386.1413 | AlogP: 3.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.79 | CX LogP: 1.65 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.67 |
References
| 1. Liu CL, Li L, Li ZM.. (2004) Design, synthesis, and biological activity of novel 4-(3,4-dimethoxyphenyl)-2-methylthiazole-5-carboxylic acid derivatives., 12 (11): [PMID:15142542] [10.1016/j.bmc.2004.03.050] |
Source
Source(1):