ID: ALA2144775
Chembl Id: CHEMBL2144775
PubChem CID: 53299897
Max Phase: Preclinical
Molecular Formula: C11H10N4OS
Molecular Weight: 246.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCc1cn(-c2nc3ccccc3s2)nn1
Standard InChI: InChI=1S/C11H10N4OS/c1-16-7-8-6-15(14-13-8)11-12-9-4-2-3-5-10(9)17-11/h2-6H,7H2,1H3
Standard InChI Key: XBRJWAQOHSGDMA-UHFFFAOYSA-N
| 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: 246.29 | Molecular Weight (Monoisotopic): 246.0575 | AlogP: 2.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.75 | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.71 | Np Likeness Score: -2.56 |
| 1. PubChem BioAssay data set, |
Source(1):
