ID: ALA3967909
Chembl Id: CHEMBL3967909
PubChem CID: 72187683
Max Phase: Preclinical
Molecular Formula: C10H13FN2O3S
Molecular Weight: 260.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC/C(=C/F)COc1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C10H13FN2O3S/c11-5-8(6-12)7-16-9-1-3-10(4-2-9)17(13,14)15/h1-5H,6-7,12H2,(H2,13,14,15)/b8-5-
Standard InChI Key: GJRSZKOPZAJCGZ-YVMONPNESA-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: 260.29 | Molecular Weight (Monoisotopic): 260.0631 | AlogP: 0.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.41 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.52 | CX Basic pKa: 9.27 | CX LogP: -0.32 | CX LogD: -2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -1.07 |
| 1. (2016) Substituted 3-haloallylamine inhibitors of ASSAO and uses thereof, |
Source(1):
