ID: ALA3953373
Chembl Id: CHEMBL3953373
PubChem CID: 72190798
Max Phase: Preclinical
Molecular Formula: C14H19FN2O2
Molecular Weight: 266.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(OC/C(=C\F)CN)ccc1C(=O)N(C)C
Standard InChI: InChI=1S/C14H19FN2O2/c1-10-6-12(19-9-11(7-15)8-16)4-5-13(10)14(18)17(2)3/h4-7H,8-9,16H2,1-3H3/b11-7-
Standard InChI Key: RIQMKFDFQPGUSV-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: 266.32 | Molecular Weight (Monoisotopic): 266.1431 | AlogP: 1.89 | #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: 1.07 | CX LogD: -0.80 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -1.07 |
| 1. (2016) Substituted 3-haloallylamine inhibitors of ASSAO and uses thereof, |
Source(1):
