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SID22414021
ID: ALA1408827
Chembl Id: CHEMBL1408827
Max Phase: Preclinical
Molecular Formula: C13H12N6O
Molecular Weight: 268.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(O)n2nc(N)c(N=Nc3ccccc3)c2n1
Standard InChI: InChI=1S/C13H12N6O/c1-8-7-10(20)19-13(15-8)11(12(14)18-19)17-16-9-5-3-2-4-6-9/h2-7,20H,1H3,(H2,14,18)
Standard InChI Key: WDTXYNDTDNJONO-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: 268.28 | Molecular Weight (Monoisotopic): 268.1073 | AlogP: 2.74 | #Rotatable Bonds: 2 |
| Polar Surface Area: 101.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.04 | CX Basic pKa: 1.54 | CX LogP: 2.74 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: -1.35 |
References
| 1. PubChem BioAssay data set, |
