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SID26727740
ID: ALA1519452
Chembl Id: CHEMBL1519452
Cas Number: 259089-81-1
PubChem CID: 2740991
Max Phase: Preclinical
Molecular Formula: C15H11FN2O2
Molecular Weight: 270.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Fc1ccc(COc2ccc(-c3nnco3)cc2)cc1
Standard InChI: InChI=1S/C15H11FN2O2/c16-13-5-1-11(2-6-13)9-19-14-7-3-12(4-8-14)15-18-17-10-20-15/h1-8,10H,9H2
Standard InChI Key: AHRQHVUNXUABDL-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: 270.26 | Molecular Weight (Monoisotopic): 270.0805 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.69 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.73 | Np Likeness Score: -1.77 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. (2016) Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, |
