ID: ALA2142717
Chembl Id: CHEMBL2142717
PubChem CID: 53364487
Max Phase: Preclinical
Molecular Formula: C22H20F3N3O2
Molecular Weight: 415.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(N2CCN(C(=O)Oc3ccc(C(F)(F)F)cc3)CC2)c2ccccc2n1
Standard InChI: InChI=1S/C22H20F3N3O2/c1-15-14-20(18-4-2-3-5-19(18)26-15)27-10-12-28(13-11-27)21(29)30-17-8-6-16(7-9-17)22(23,24)25/h2-9,14H,10-13H2,1H3
Standard InChI Key: OEXSMLMKGKWVOZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 415.42 | Molecular Weight (Monoisotopic): 415.1508 | AlogP: 4.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.67 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.68 | CX LogP: 4.60 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.39 |
| 1. PubChem BioAssay data set, |
Source(1):
