ID: ALA5204035
Chembl Id: CHEMBL5204035
PubChem CID: 72948204
Max Phase: Preclinical
Molecular Formula: C16H18FN3O2
Molecular Weight: 303.34
Associated Items:
Canonical SMILES: Cc1cc(=O)n(-c2ccc(N3CCOCC3)c(F)c2)c(C)n1
Standard InChI: InChI=1S/C16H18FN3O2/c1-11-9-16(21)20(12(2)18-11)13-3-4-15(14(17)10-13)19-5-7-22-8-6-19/h3-4,9-10H,5-8H2,1-2H3
Standard InChI Key: SFCWRBVCCALGMZ-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: | 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: 303.34 | Molecular Weight (Monoisotopic): 303.1383 | AlogP: 1.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -2.05 |
| 1. Lin R, Zhang Z, Cao S, Yang W, Zuo Y, Yang X, Zhang J, Xu J, Li J, Wang X.. (2021) The development of HEC-866 and its analogues for the treatment of idiopathic pulmonary fibrosis., 12 (7.0): [PMID:34355186] [10.1039/D1MD00023C] |
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