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SID49667768
ID: ALA1443335
Chembl Id: CHEMBL1443335
PubChem CID: 24761194
Max Phase: Preclinical
Molecular Formula: C16H15BrFN3O
Molecular Weight: 283.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Br.Cn1c(=N)n(CC(=O)c2ccc(F)cc2)c2ccccc21
Standard InChI: InChI=1S/C16H14FN3O.BrH/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11;/h2-9,18H,10H2,1H3;1H
Standard InChI Key: QZSMOUNFTFTJOO-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: 283.31 | Molecular Weight (Monoisotopic): 283.1121 | AlogP: 2.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 50.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.96 | CX LogP: 2.58 | CX LogD: 1.91 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
