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SID47204794
ID: ALA1380143
Chembl Id: CHEMBL1380143
PubChem CID: 5300120
Max Phase: Preclinical
Molecular Formula: C16H15FN4O3
Molecular Weight: 330.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: C=CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C
Standard InChI: InChI=1S/C16H15FN4O3/c1-4-9-21-12-13(19(2)16(23)20(3)14(12)22)18-15(21)24-11-8-6-5-7-10(11)17/h4-8H,1,9H2,2-3H3
Standard InChI Key: BQEYVDDGYNNMTQ-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: 330.32 | Molecular Weight (Monoisotopic): 330.1128 | AlogP: 1.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.51 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.60 |
References
| 1. PubChem BioAssay data set, |
