ID: ALA310679
Chembl Id: CHEMBL310679
PubChem CID: 13377497
Max Phase: Preclinical
Molecular Formula: C12H12N2O2
Molecular Weight: 216.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1nc(O)ncc1-c1ccc(O)cc1
Standard InChI: InChI=1S/C12H12N2O2/c1-2-11-10(7-13-12(16)14-11)8-3-5-9(15)6-4-8/h3-7,15H,2H2,1H3,(H,13,14,16)
Standard InChI Key: ASZKHTKIUCZDII-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Small molecule | 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: 216.24 | Molecular Weight (Monoisotopic): 216.0899 | AlogP: 2.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.71 | CX Basic pKa: 0.53 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: -0.01 |
| 1. Erhardt PW.. (1987) In search of the digitalis replacement., 30 (2): [PMID:3027335] [10.1021/jm00385a001] |
Source(1):
