ID: ALA52221
Chembl Id: CHEMBL52221
PubChem CID: 10609004
Max Phase: Preclinical
Molecular Formula: C14H11N3
Molecular Weight: 221.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cnc2c3[nH]c4ccccc4c3ccc21
Standard InChI: InChI=1S/C14H11N3/c1-17-8-15-14-12(17)7-6-10-9-4-2-3-5-11(9)16-13(10)14/h2-8,16H,1H3
Standard InChI Key: IVCANFWWMQEZLF-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: 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 221.26 | Molecular Weight (Monoisotopic): 221.0953 | AlogP: 3.21 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 33.61 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.24 | CX Basic pKa: 4.78 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 4 | Heavy Atoms: 17 | QED Weighted: 0.49 | Np Likeness Score: -0.23 |
| 1. Ostrovidov S, Franck P, Joseph D, Martarello L, Kirsch G, Belleville F, Nabet P, Dousset B.. (2000) Screening of new antioxidant molecules using flow cytometry., 43 (9): [PMID:10794693] [10.1021/jm991019j] |
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