ID: ALA3897942
Chembl Id: CHEMBL3897942
PubChem CID: 72190804
Max Phase: Preclinical
Molecular Formula: C13H19FN2O3S
Molecular Weight: 302.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)NS(=O)(=O)c1ccc(OC/C(=C\F)CN)cc1
Standard InChI: InChI=1S/C13H19FN2O3S/c1-10(2)16-20(17,18)13-5-3-12(4-6-13)19-9-11(7-14)8-15/h3-7,10,16H,8-9,15H2,1-2H3/b11-7-
Standard InChI Key: PBHHQZSGADNWMY-XFFZJAGNSA-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: 302.37 | Molecular Weight (Monoisotopic): 302.1100 | AlogP: 1.56 | #Rotatable Bonds: 7 |
| 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: 10.46 | CX Basic pKa: 9.27 | CX LogP: 0.67 | CX LogD: -1.01 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.24 |
| 1. (2016) Substituted 3-haloallylamine inhibitors of ASSAO and uses thereof, |
Source(1):
