ID: ALA2143836
Chembl Id: CHEMBL2143836
PubChem CID: 334322
Max Phase: Preclinical
Molecular Formula: C15H11N3O4
Molecular Weight: 297.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C15H11N3O4/c1-9-6-7-10(8-13(9)18(21)22)17-14(19)11-4-2-3-5-12(11)16-15(17)20/h2-8H,1H3,(H,16,20)
Standard InChI Key: DUVMWSBTNLIFSI-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: 297.27 | Molecular Weight (Monoisotopic): 297.0750 | AlogP: 1.90 | #Rotatable Bonds: 2 |
| Polar Surface Area: 98.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.40 | CX Basic pKa: ┄ | CX LogP: 3.08 | CX LogD: 3.08 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.58 | Np Likeness Score: -1.51 |
| 1. PubChem BioAssay data set, |
Source(1):
