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SID57257854
ID: ALA1408353
Chembl Id: CHEMBL1408353
PubChem CID: 25161990
Max Phase: Preclinical
Molecular Formula: C15H16N2O3
Molecular Weight: 272.30
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cn1cccc1C(=O)NCC1COc2ccccc2O1
Standard InChI: InChI=1S/C15H16N2O3/c1-17-8-4-5-12(17)15(18)16-9-11-10-19-13-6-2-3-7-14(13)20-11/h2-8,11H,9-10H2,1H3,(H,16,18)
Standard InChI Key: SMOLSTVPMZMTSI-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 272.30 | Molecular Weight (Monoisotopic): 272.1161 | AlogP: 1.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.92 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
