ID: ALA3921332
Chembl Id: CHEMBL3921332
PubChem CID: 72189859
Max Phase: Preclinical
Molecular Formula: C11H13FN2O2
Molecular Weight: 224.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC/C(=C/F)COc1ccc(C(N)=O)cc1
Standard InChI: InChI=1S/C11H13FN2O2/c12-5-8(6-13)7-16-10-3-1-9(2-4-10)11(14)15/h1-5H,6-7,13H2,(H2,14,15)/b8-5-
Standard InChI Key: CUIDJRZBPVHOGV-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: 224.24 | Molecular Weight (Monoisotopic): 224.0961 | AlogP: 0.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.34 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.30 | CX LogP: 0.11 | CX LogD: -1.77 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -0.71 |
| 1. (2016) Substituted 3-haloallylamine inhibitors of ASSAO and uses thereof, |
Source(1):
