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SID4257433
ID: ALA1610004
Chembl Id: CHEMBL1610004
Cas Number: 549512-93-8
PubChem CID: 1378785
Max Phase: Preclinical
Molecular Formula: C17H17NO3
Molecular Weight: 283.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Oc1ccc(-c2ccccc2)cc1)N1CCOCC1
Standard InChI: InChI=1S/C17H17NO3/c19-17(18-10-12-20-13-11-18)21-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13H2
Standard InChI Key: WQDLUJWWLAQRFC-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: 283.33 | Molecular Weight (Monoisotopic): 283.1208 | AlogP: 3.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -1.03 |
References
| 1. PubChem BioAssay data set, |
