ID: ALA2924225
Chembl Id: CHEMBL2924225
Cas Number: 95-86-3
PubChem CID: 7266
Product Number: D196092
Max Phase: Preclinical
Molecular Formula: C6H8N2O
Molecular Weight: 124.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(O)c(N)c1
Standard InChI: InChI=1S/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2
Standard InChI Key: XIWMTQIUUWJNRP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 124.14 | Molecular Weight (Monoisotopic): 124.0637 | AlogP: 0.56 | #Rotatable Bonds: 0 |
| Polar Surface Area: 72.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.20 | CX Basic pKa: 6.00 | CX LogP: 0.01 | CX LogD: -0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.27 | Np Likeness Score: 0.38 |
| 1. DrugMatrix, [10.6019/CHEMBL3885881] |
Source(1):
