ID: ALA3949163
Chembl Id: CHEMBL3949163
PubChem CID: 72190797
Max Phase: Preclinical
Molecular Formula: C12H15FN2O2
Molecular Weight: 238.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNC(=O)c1ccc(OC/C(=C/F)CN)cc1
Standard InChI: InChI=1S/C12H15FN2O2/c1-15-12(16)10-2-4-11(5-3-10)17-8-9(6-13)7-14/h2-6H,7-8,14H2,1H3,(H,15,16)/b9-6+
Standard InChI Key: VMRJOQQGMNKVJX-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: 238.26 | Molecular Weight (Monoisotopic): 238.1118 | AlogP: 1.24 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.35 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.30 | CX LogP: 0.33 | CX LogD: -1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -0.78 |
| 1. (2016) Substituted 3-haloallylamine inhibitors of ASSAO and uses thereof, |
Source(1):
