ID: ALA2271165
Max Phase: Preclinical
Molecular Formula: C12H17NO2S
Molecular Weight: 239.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOC(=O)NCSc1ccccc1
Standard InChI: InChI=1S/C12H17NO2S/c1-2-3-9-15-12(14)13-10-16-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)
Standard InChI Key: OCUOLAFSYHMOBS-UHFFFAOYSA-N
| 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: 239.34 | Molecular Weight (Monoisotopic): 239.0980 | AlogP: 3.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 3.21 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.47 | Np Likeness Score: -0.80 |
| 1. Alizadeh BH, Sugiyama T, Oritani T, Kuwahara S.. (2002) Preparation of N-substituted aryl and alkyl carbamates and their inhibitory effect on oat seed germination., 66 (2): [PMID:11999420] [10.1271/bbb.66.422] |
Source(1):
