ID: ALA2271159
Max Phase: Preclinical
Molecular Formula: C16H17NO3S
Molecular Weight: 303.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(COC(=O)NCSc2ccccc2)cc1
Standard InChI: InChI=1S/C16H17NO3S/c1-19-14-9-7-13(8-10-14)11-20-16(18)17-12-21-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,17,18)
Standard InChI Key: YNGKNKJTAHVITO-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: 303.38 | Molecular Weight (Monoisotopic): 303.0929 | AlogP: 3.67 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.66 | CX Basic pKa: | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: -0.75 |
| 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):
