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SID24802651
ID: ALA1595937
Chembl Id: CHEMBL1595937
Cas Number: 175653-47-1
PubChem CID: 766646
Max Phase: Preclinical
Molecular Formula: C12H9N3O3
Molecular Weight: 243.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(Nc1ccncc1)c1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C12H9N3O3/c16-12(14-9-5-7-13-8-6-9)10-3-1-2-4-11(10)15(17)18/h1-8H,(H,13,14,16)
Standard InChI Key: OVXOOHFWTAEGEE-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Calculated Properties
| Molecular Weight: 243.22 | Molecular Weight (Monoisotopic): 243.0644 | AlogP: 2.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.88 | CX Basic pKa: 5.60 | CX LogP: 1.79 | CX LogD: 1.78 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.66 | Np Likeness Score: -2.04 |
References
| 1. PubChem BioAssay data set, |
