ID: ALA3968816
Chembl Id: CHEMBL3968816
PubChem CID: 72190800
Max Phase: Preclinical
Molecular Formula: C11H15FN2O3S
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNS(=O)(=O)c1ccc(OC/C(=C/F)CN)cc1
Standard InChI: InChI=1S/C11H15FN2O3S/c1-14-18(15,16)11-4-2-10(3-5-11)17-8-9(6-12)7-13/h2-6,14H,7-8,13H2,1H3/b9-6+
Standard InChI Key: RVCAAPOJOTYELI-RMKNXTFCSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 274.32 | Molecular Weight (Monoisotopic): 274.0787 | AlogP: 0.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.42 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.48 | CX Basic pKa: 9.27 | CX LogP: -0.10 | CX LogD: -1.78 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.80 | Np Likeness Score: -1.25 |
| 1. (2016) Substituted 3-haloallylamine inhibitors of ASSAO and uses thereof, |
Source(1):
