ID: ALA3939279
Chembl Id: CHEMBL3939279
PubChem CID: 72190499
Max Phase: Preclinical
Molecular Formula: C12H17FN2O3S
Molecular Weight: 288.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)S(=O)(=O)c1cccc(OC/C(=C\F)CN)c1
Standard InChI: InChI=1S/C12H17FN2O3S/c1-15(2)19(16,17)12-5-3-4-11(6-12)18-9-10(7-13)8-14/h3-7H,8-9,14H2,1-2H3/b10-7-
Standard InChI Key: KCDCEQIXXWMJGX-YFHOEESVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 288.34 | Molecular Weight (Monoisotopic): 288.0944 | AlogP: 1.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 72.63 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.30 | CX LogP: 0.31 | CX LogD: -1.56 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -1.62 |
| 1. (2016) Substituted 3-haloallylamine inhibitors of ASSAO and uses thereof, |
Source(1):
