| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649481
Max Phase: Preclinical
Molecular Formula: C25H26FN5O
Molecular Weight: 431.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)n1ncc2c(=O)n(Cc3ccc(F)cc3)c(N[C@H]3CCc4ccccc43)nc21
Standard InChI: InChI=1S/C25H26FN5O/c1-25(2,3)31-22-20(14-27-31)23(32)30(15-16-8-11-18(26)12-9-16)24(29-22)28-21-13-10-17-6-4-5-7-19(17)21/h4-9,11-12,14,21H,10,13,15H2,1-3H3,(H,28,29)/t21-/m0/s1
Standard InChI Key: CCGFRMXUSFNZLI-NRFANRHFSA-N
Associated Targets(Human)
Phosphodiesterase 1C 228 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 431.52 | Molecular Weight (Monoisotopic): 431.2121 | AlogP: 4.63 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.50 | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: -1.48 |
References
| 1. Wu Y, Tian YJ, Le ML, Zhang SR, Zhang C, Huang MX, Jiang MY, Zhang B, Luo HB.. (2020) Discovery of Novel Selective and Orally Bioavailable Phosphodiesterase-1 Inhibitors for the Efficient Treatment of Idiopathic Pulmonary Fibrosis., 63 (14): [PMID:32603117] [10.1021/acs.jmedchem.0c00711] |
Source
Source(1):