ID: ALA2271156
Max Phase: Preclinical
Molecular Formula: C16H17NO2S
Molecular Weight: 287.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCSc1ccccc1)OCCc1ccccc1
Standard InChI: InChI=1S/C16H17NO2S/c18-16(17-13-20-15-9-5-2-6-10-15)19-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,17,18)
Standard InChI Key: JRBMIJHVPLRQPA-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: 287.38 | Molecular Weight (Monoisotopic): 287.0980 | AlogP: 3.71 | #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: 13.98 | CX Basic pKa: | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -0.64 |
| 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):
