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SID4256782
ID: ALA1613150
Chembl Id: CHEMBL1613150
PubChem CID: 2952129
Max Phase: Preclinical
Molecular Formula: C17H20F3N3O
Molecular Weight: 339.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cc(C)c2nc(C(F)(F)F)nc(N3CC(C)OC(C)C3)c2c1
Standard InChI: InChI=1S/C17H20F3N3O/c1-9-5-10(2)14-13(6-9)15(22-16(21-14)17(18,19)20)23-7-11(3)24-12(4)8-23/h5-6,11-12H,7-8H2,1-4H3
Standard InChI Key: PBEOFIDUOHTEBE-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: 339.36 | Molecular Weight (Monoisotopic): 339.1558 | AlogP: 3.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.25 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.43 | CX LogP: 5.36 | CX LogD: 5.36 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.39 |
References
| 1. PubChem BioAssay data set, |
