ID: ALA2271160
Max Phase: Preclinical
Molecular Formula: C17H17NO2S
Molecular Weight: 299.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCSc1ccccc1)OC/C=C/c1ccccc1
Standard InChI: InChI=1S/C17H17NO2S/c19-17(18-14-21-16-11-5-2-6-12-16)20-13-7-10-15-8-3-1-4-9-15/h1-12H,13-14H2,(H,18,19)/b10-7+
Standard InChI Key: NHBFHVHXCCTXPK-JXMROGBWSA-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: 299.40 | Molecular Weight (Monoisotopic): 299.0980 | AlogP: 4.18 | #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: 13.96 | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -0.29 |
| 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] |
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