| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647278
Max Phase: Preclinical
Molecular Formula: C24H26FN5O
Molecular Weight: 419.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccccc1)c1ccc(F)cc1
Standard InChI: InChI=1S/C24H26FN5O/c1-16(18-10-12-19(25)13-11-18)27-23-28-21-20(14-26-30(21)24(2,3)4)22(31)29(23)15-17-8-6-5-7-9-17/h5-14,16H,15H2,1-4H3,(H,27,28)/t16-/m1/s1
Standard InChI Key: XIMMQQRUYYGBED-MRXNPFEDSA-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: 419.50 | Molecular Weight (Monoisotopic): 419.2121 | AlogP: 4.71 | #Rotatable Bonds: 5 |
| 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: 2.43 | CX LogP: 4.58 | CX LogD: 4.58 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: -1.72 |
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):