| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2286516
Max Phase: Preclinical
Molecular Formula: C30H36N6O4S2
Molecular Weight: 608.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1s/c(=N\CCCCCC/N=c2/sc(C(=O)OCC)c(N)n2-c2ccccc2)n(-c2ccccc2)c1N
Standard InChI: InChI=1S/C30H36N6O4S2/c1-3-39-27(37)23-25(31)35(21-15-9-7-10-16-21)29(41-23)33-19-13-5-6-14-20-34-30-36(22-17-11-8-12-18-22)26(32)24(42-30)28(38)40-4-2/h7-12,15-18H,3-6,13-14,19-20,31-32H2,1-2H3/b33-29-,34-30+
Standard InChI Key: ZVNQYERZXLTRFP-HKQZHLORSA-N
Associated Targets(non-human)
Brassica napus 1186 Activities
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: 608.79 | Molecular Weight (Monoisotopic): 608.2239 | AlogP: 4.97 | #Rotatable Bonds: 13 |
| Polar Surface Area: 139.22 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.09 | CX LogP: 6.46 | CX LogD: 6.27 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.16 | Np Likeness Score: -0.62 |
References
| 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] |
Source
Source(1):