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ID: ALA1563010
Max Phase: Preclinical
Molecular Formula: C19H20N2O3
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)C2CCCN2C(=O)Oc2ccccc2)cc1
Standard InChI: InChI=1S/C19H20N2O3/c1-14-9-11-15(12-10-14)20-18(22)17-8-5-13-21(17)19(23)24-16-6-3-2-4-7-16/h2-4,6-7,9-12,17H,5,8,13H2,1H3,(H,20,22)
Standard InChI Key: UBPGAGHLBNQINO-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 |
|---|
Properties
| Molecular Weight: 324.38 | Molecular Weight (Monoisotopic): 324.1474 | AlogP: 3.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: | CX LogP: 3.74 | CX LogD: 3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.94 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
