ID: ALA5209629
Chembl Id: CHEMBL5209629
Cas Number: 1447064-49-4
PubChem CID: 91826080
Max Phase: Preclinical
Molecular Formula: C12H14N2O2
Molecular Weight: 218.26
Associated Items:
Canonical SMILES: CNc1ccc2c(CCN)cc(=O)oc2c1
Standard InChI: InChI=1S/C12H14N2O2/c1-14-9-2-3-10-8(4-5-13)6-12(15)16-11(10)7-9/h2-3,6-7,14H,4-5,13H2,1H3
Standard InChI Key: XXAVEPYKEYQYMJ-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: | 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: 218.26 | Molecular Weight (Monoisotopic): 218.1055 | AlogP: 1.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.26 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.80 | CX LogP: 0.46 | CX LogD: -1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.76 | Np Likeness Score: -0.01 |
| 1. Sara Tremolada; Loredana Redaelli; Lia Scarabottolo. (2022) FFN206 based assay for SLC18A1 using HEK-293 SLC18A1 OE cells, [10.5281/zenodo.7360413] |
| 2. Sara Tremolada; Loredana Redaelli; Lia Scarabottolo. (2022) FFN206 based assay for SLC18A2 using HEK-293 SLC18A2 OE cells, [10.5281/zenodo.7360403] |
Source(1):
