| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA510184
Max Phase: Preclinical
Molecular Formula: C8H9N3O3
Molecular Weight: 195.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(N)cc([N+](=O)[O-])cc1C(N)=O
Standard InChI: InChI=1S/C8H9N3O3/c1-4-6(8(10)12)2-5(11(13)14)3-7(4)9/h2-3H,9H2,1H3,(H2,10,12)
Standard InChI Key: RBLRQBGOUCRKRT-UHFFFAOYSA-N
Associated Targets(non-human)
Monoamine oxidase A 498 Activities
Monoamine oxidase B 346 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 195.18 | Molecular Weight (Monoisotopic): 195.0644 | AlogP: 0.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 112.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.69 | CX Basic pKa: 0.75 | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.41 | Np Likeness Score: -1.22 |
References
| 1. Santana L, González-Díaz H, Quezada E, Uriarte E, Yáñez M, Viña D, Orallo F.. (2008) Quantitative structure-activity relationship and complex network approach to monoamine oxidase A and B inhibitors., 51 (21): [PMID:18834112] [10.1021/jm800656v] |
Source
Source(1):