ID: ALA217384
Chembl Id: CHEMBL217384
PubChem CID: 44417312
Max Phase: Preclinical
Molecular Formula: C15H16N2O3
Molecular Weight: 272.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCc1cccc(CNC(=O)c2ccc(O)cc2O)c1
Standard InChI: InChI=1S/C15H16N2O3/c16-8-10-2-1-3-11(6-10)9-17-15(20)13-5-4-12(18)7-14(13)19/h1-7,18-19H,8-9,16H2,(H,17,20)
Standard InChI Key: PRSYWAZHKGYLQT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 272.30 | Molecular Weight (Monoisotopic): 272.1161 | AlogP: 1.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.58 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.01 | CX Basic pKa: 9.65 | CX LogP: 0.88 | CX LogD: 0.51 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -0.48 |
| 1. Yraola F, García-Vicente S, Fernandez-Recio J, Albericio F, Zorzano A, Marti L, Royo M.. (2006) New efficient substrates for semicarbazide-sensitive amine oxidase/VAP-1 enzyme: analysis by SARs and computational docking., 49 (21): [PMID:17034126] [10.1021/jm051076e] |
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