ID: ALA5183221
Chembl Id: CHEMBL5183221
PubChem CID: 59581798
Max Phase: Preclinical
Molecular Formula: C17H17F2NO4
Molecular Weight: 337.32
Associated Items:
Canonical SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c(F)c1
Standard InChI: InChI=1S/C17H17F2NO4/c1-8-13(16(21)23-3)15(10-5-6-11(18)12(19)7-10)14(9(2)20-8)17(22)24-4/h5-7,15,20H,1-4H3
Standard InChI Key: PPJJWWVRHJYCAN-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: 337.32 | Molecular Weight (Monoisotopic): 337.1126 | AlogP: 2.55 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -0.92 |
| 1. Huang MX, Tian YJ, Han C, Liu RD, Xie X, Yuan Y, Yang YY, Li Z, Chen J, Luo HB, Wu Y.. (2022) Structural Modifications of Nimodipine Lead to Novel PDE1 Inhibitors with Anti-pulmonary Fibrosis Effects., 65 (12.0): [PMID:35666471] [10.1021/acs.jmedchem.2c00458] |
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