ID: ALA3192218
Chembl Id: CHEMBL3192218
PubChem CID: 5331848
Max Phase: Preclinical
Molecular Formula: C13H9N5O5
Molecular Weight: 315.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N/N=C/c1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C13H9N5O5/c19-13(16-15-8-9-1-3-14-4-2-9)10-5-11(17(20)21)7-12(6-10)18(22)23/h1-8H,(H,16,19)/b15-8+
Standard InChI Key: IOJMUCXZJQPGFH-OVCLIPMQSA-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: 315.25 | Molecular Weight (Monoisotopic): 315.0604 | AlogP: 1.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 140.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.50 | CX Basic pKa: 4.26 | CX LogP: 1.63 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: -1.89 |
| 1. PubChem BioAssay data set, |
Source(1):
