ID: ALA5281261
Chembl Id: CHEMBL5281261
Max Phase: Preclinical
Molecular Formula: C13H16N2O
Molecular Weight: 216.28
Associated Items:
Canonical SMILES: O=C1NC2(CCCCC2)Nc2ccccc21
Standard InChI: InChI=1S/C13H16N2O/c16-12-10-6-2-3-7-11(10)14-13(15-12)8-4-1-5-9-13/h2-3,6-7,14H,1,4-5,8-9H2,(H,15,16)
Standard InChI Key: LUDINISIACCKKZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 216.28 | Molecular Weight (Monoisotopic): 216.1263 | AlogP: 2.50 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.35 | CX Basic pKa: 1.11 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: -0.17 |
| 1. Bora D, Kaushal A, Shankaraiah N.. (2021) Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition., 215 [PMID:33601313] [10.1016/j.ejmech.2021.113263] |
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