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SID4264740
ID: ALA1609075
Chembl Id: CHEMBL1609075
PubChem CID: 912604
Max Phase: Preclinical
Molecular Formula: C11H12N4O
Molecular Weight: 216.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(C)cc(C(=O)n2cnnc2N)c1
Standard InChI: InChI=1S/C11H12N4O/c1-7-3-8(2)5-9(4-7)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
Standard InChI Key: DCEIJDRLZJWLKF-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: 216.24 | Molecular Weight (Monoisotopic): 216.1011 | AlogP: 1.17 | #Rotatable Bonds: 1 |
| Polar Surface Area: 73.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.81 | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -1.40 |
References
| 1. PubChem BioAssay data set, |
