ID: ALA3415441
Chembl Id: CHEMBL3415441
Cas Number: 6310-10-7
PubChem CID: 9561280
Max Phase: Preclinical
Molecular Formula: C7H7N3O2
Molecular Weight: 165.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N/N=C/c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C7H7N3O2/c8-9-5-6-1-3-7(4-2-6)10(11)12/h1-5H,8H2/b9-5+
Standard InChI Key: XSMGFCXFKFLEMI-WEVVVXLNSA-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 |
|---|
| Molecular Weight: 165.15 | Molecular Weight (Monoisotopic): 165.0538 | AlogP: 0.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.52 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.73 | CX LogP: 1.34 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.31 | Np Likeness Score: -1.38 |
| 1. Abd El-Gaber MK, Hassan HY, Mahfouz NM, Farag HH, Bekhit AA.. (2015) Synthesis, biological investigation and molecular docking study of N-malonyl-1,2-dihydroisoquinoline derivatives as brain specific and shelf-stable MAO inhibitors., 93 [PMID:25732770] [10.1016/j.ejmech.2015.02.039] |
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