ID: ALA2269172
Chembl Id: CHEMBL2269172
PubChem CID: 76315881
Max Phase: Preclinical
Molecular Formula: C17H24ClNO3S
Molecular Weight: 357.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Cl)/C=C/C(=O)N(Cc1ccc(S(C)(=O)=O)cc1)CC(C)C
Standard InChI: InChI=1S/C17H24ClNO3S/c1-13(2)11-19(17(20)10-5-14(3)18)12-15-6-8-16(9-7-15)23(4,21)22/h5-10,13-14H,11-12H2,1-4H3/b10-5+
Standard InChI Key: HZETXLZPTLZRRF-BJMVGYQFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 357.90 | Molecular Weight (Monoisotopic): 357.1165 | AlogP: 3.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 54.45 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.56 | Np Likeness Score: -1.20 |
| 1. MATSUNARI K, SUGIYAMA H, SADOHARA H, MOTOJIMA K. (1999) Synthesis and Herbicidal Activity of N-Alkyl-N-(substituted benzyl)-4-halo-2-alkenamides, 24 (1): [10.1584/jpestics.24.1] |
| 2. MATSUNARI K, YOSHIDA F, NAKAMURA Y, FUJITA T. (1999) Quantitative Structure-Activity Relationships of Herbicidal N-Alkyl-N-(4-substituted benzyl)-4-chloro-2-pentenamides against Echinochloa oryzicola, 24 (1): [10.1584/jpestics.24.7] |
| 3. HIRAKI M, MATSUNARI K, FUJITA T, WAKABAYASHI K. (2002) Mode of Action of Herbicidal N-Benzyl-4-chloro-N-isobutyl-2-pentenamides, 27 (3): [10.1584/jpestics.27.272] |
| 4. MATSUNARI K, SHIMIZU T, YOSHIDA F, FUJITA T. (2002) Mechanism of the Phytotoxic Action of Herbicidal N-Isobutyl-N-(4-substituted benzyl)-4-halo-2-pentenamides, 27 (1): [10.1584/jpestics.27.9] |
Source(1):
