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SID857694
ID: ALA1571914
Chembl Id: CHEMBL1571914
PubChem CID: 659053
Max Phase: Preclinical
Molecular Formula: C13H11N3O
Molecular Weight: 225.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N#Cc1c(-c2ccco2)cc(C2CC2)nc1N
Standard InChI: InChI=1S/C13H11N3O/c14-7-10-9(12-2-1-5-17-12)6-11(8-3-4-8)16-13(10)15/h1-2,5-6,8H,3-4H2,(H2,15,16)
Standard InChI Key: RBOQIRGAUHNOOI-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: 225.25 | Molecular Weight (Monoisotopic): 225.0902 | AlogP: 2.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.64 | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.85 | Np Likeness Score: -1.54 |
References
| 1. PubChem BioAssay data set, |
