ID: ALA3900277
Chembl Id: CHEMBL3900277
PubChem CID: 72190503
Max Phase: Preclinical
Molecular Formula: C13H16BrFN2O2
Molecular Weight: 331.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)c1ccc(OC/C(=C\F)CN)c(Br)c1
Standard InChI: InChI=1S/C13H16BrFN2O2/c1-17(2)13(18)10-3-4-12(11(14)5-10)19-8-9(6-15)7-16/h3-6H,7-8,16H2,1-2H3/b9-6-
Standard InChI Key: BFMFULIMAYZSQJ-TWGQIWQCSA-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: 331.18 | Molecular Weight (Monoisotopic): 330.0379 | AlogP: 2.34 | #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: 1.33 | CX LogD: -0.55 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -1.16 |
| 1. (2016) Substituted 3-haloallylamine inhibitors of ASSAO and uses thereof, |
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