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ID: ALA221271
Max Phase: Preclinical
Molecular Formula: C12H10N6O5
Molecular Weight: 318.25
Molecule Type: Small molecule
Associated Items:
ID: ALA221271
Max Phase: Preclinical
Molecular Formula: C12H10N6O5
Molecular Weight: 318.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N/C(=N\[N+](=O)[O-])N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
Standard InChI: InChI=1S/C12H10N6O5/c13-12(16-18(21)22)15-14-7-10-4-5-11(23-10)8-2-1-3-9(6-8)17(19)20/h1-7H,(H3,13,15,16)/b14-7-
Standard InChI Key: RODAAYVFYDKHGT-AUWJEWJLSA-N
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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: 318.25 | Molecular Weight (Monoisotopic): 318.0713 | AlogP: 1.28 | #Rotatable Bonds: 5 |
Polar Surface Area: 162.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 12.07 | CX Basic pKa: | CX LogP: 1.33 | CX LogD: 1.33 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.36 | Np Likeness Score: -1.55 |
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