ID: ALA2141474
Chembl Id: CHEMBL2141474
PubChem CID: 54664927
Max Phase: Preclinical
Molecular Formula: C22H25FN2O3
Molecular Weight: 384.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21
Standard InChI: InChI=1S/C22H25FN2O3/c1-24-19-8-5-15(14-3-6-16(23)7-4-14)11-18(19)22-17(20(24)12-26)9-10-25(22)21(27)13-28-2/h3-8,11,17,20,22,26H,9-10,12-13H2,1-2H3/t17-,20-,22-/m1/s1
Standard InChI Key: OWZWTDQWRCAHMI-NQSCKRDGSA-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: 384.45 | Molecular Weight (Monoisotopic): 384.1849 | AlogP: 2.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.07 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.88 | Np Likeness Score: -0.19 |
| 1. PubChem BioAssay data set, |
Source(1):
