ID: ALA2288056
Chembl Id: CHEMBL2288056
PubChem CID: 15137842
Max Phase: Preclinical
Molecular Formula: C16H22ClNO2S
Molecular Weight: 327.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCN(C(=O)CCl)C(=C(C)C)c1ccc(SC)cc1
Standard InChI: InChI=1S/C16H22ClNO2S/c1-12(2)16(13-5-7-14(21-4)8-6-13)18(9-10-20-3)15(19)11-17/h5-8H,9-11H2,1-4H3
Standard InChI Key: ZDUXLQDUEDMHSA-UHFFFAOYSA-N
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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: 327.88 | Molecular Weight (Monoisotopic): 327.1060 | AlogP: 3.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.11 | CX LogD: 3.11 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -0.89 |
| 1. OKAMOTO H, KATO S, KOBUTANI T, OGASAWARA M, KONNAI M, TAKEMATSU T. (1991) Herbicidally Active N-(1-Arylethenyl)-2-chloroacetamides Bearing an Alkyloxyalkyl Moiety., 55 (11): [10.1271/bbb1961.55.2737] |
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