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ID: ALA3189560
Max Phase: Preclinical
Molecular Formula: C10H10N8O3
Molecular Weight: 290.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c2nc(N/N=C(/C#N)C(N)=O)[nH]c2n(C)c1=O
Standard InChI: InChI=1S/C10H10N8O3/c1-17-7-5(8(20)18(2)10(17)21)13-9(14-7)16-15-4(3-11)6(12)19/h1-2H3,(H2,12,19)(H2,13,14,16)/b15-4-
Standard InChI Key: XXVQQGHMBSSQFL-TVPGTPATSA-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 |
|---|
Properties
| Molecular Weight: 290.24 | Molecular Weight (Monoisotopic): 290.0876 | AlogP: -2.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 163.95 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.65 | CX Basic pKa: 2.04 | CX LogP: -0.54 | CX LogD: -1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.43 | Np Likeness Score: -1.09 |
References
| 1. PubChem BioAssay data set, |
