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ID: ALA1594477
Max Phase: Preclinical
Molecular Formula: C16H16FN5O
Molecular Weight: 313.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1cnccn1)Cc1nc(Cc2ccccc2F)no1
Standard InChI: InChI=1S/C16H16FN5O/c1-22(10-13-9-18-6-7-19-13)11-16-20-15(21-23-16)8-12-4-2-3-5-14(12)17/h2-7,9H,8,10-11H2,1H3
Standard InChI Key: YQNHGDGTRQXTHI-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 |
|---|
Properties
| Molecular Weight: 313.34 | Molecular Weight (Monoisotopic): 313.1339 | AlogP: 2.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.85 | CX LogP: 1.77 | CX LogD: 1.77 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -2.56 |
References
| 1. PubChem BioAssay data set, |
