ID: ALA2004803
Chembl Id: CHEMBL2004803
Cas Number: 6703-48-6
PubChem CID: 321306
Max Phase: Preclinical
Molecular Formula: C6H6N4O
Molecular Weight: 150.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cc(O)c2[nH]cnc2n1
Standard InChI: InChI=1S/C6H6N4O/c7-4-1-3(11)5-6(10-4)9-2-8-5/h1-2H,(H4,7,8,9,10,11)
Standard InChI Key: GEOBINKVBHUYJQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 150.14 | Molecular Weight (Monoisotopic): 150.0542 | AlogP: 0.25 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 87.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.40 | CX Basic pKa: 2.43 | CX LogP: -0.17 | CX LogD: -0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 11 | QED Weighted: 0.50 | Np Likeness Score: 0.19 |
| 1. PubChem BioAssay data set, |
Source(1):
