| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286517
Max Phase: Preclinical
Molecular Formula: C27H30N6O4S2
Molecular Weight: 566.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1s/c(=N\CCC/N=c2\sc(C(=O)OCC)c(N)n2-c2ccccc2)n(-c2ccccc2)c1N
Standard InChI: InChI=1S/C27H30N6O4S2/c1-3-36-24(34)20-22(28)32(18-12-7-5-8-13-18)26(38-20)30-16-11-17-31-27-33(19-14-9-6-10-15-19)23(29)21(39-27)25(35)37-4-2/h5-10,12-15H,3-4,11,16-17,28-29H2,1-2H3/b30-26-,31-27-
Standard InChI Key: BWRDDBNQYXUVJP-VUGPWPOLSA-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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 566.71 | Molecular Weight (Monoisotopic): 566.1770 | AlogP: 3.80 | #Rotatable Bonds: 10 |
| 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: 7.05 | CX LogP: 5.05 | CX LogD: 4.88 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.22 | Np Likeness Score: -0.72 |
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):