ID: ALA3893103
Chembl Id: CHEMBL3893103
PubChem CID: 72190185
Max Phase: Preclinical
Molecular Formula: C13H17FN2O2
Molecular Weight: 252.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)c1ccc(OC/C(=C/F)CN)cc1
Standard InChI: InChI=1S/C13H17FN2O2/c1-16(2)13(17)11-3-5-12(6-4-11)18-9-10(7-14)8-15/h3-7H,8-9,15H2,1-2H3/b10-7+
Standard InChI Key: RAUQFKCSBYGQDG-JXMROGBWSA-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: 252.29 | Molecular Weight (Monoisotopic): 252.1274 | AlogP: 1.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.56 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.30 | CX LogP: 0.56 | CX LogD: -1.32 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -1.05 |
| 1. (2016) Substituted 3-haloallylamine inhibitors of ASSAO and uses thereof, |
Source(1):
