| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646928
Max Phase: Preclinical
Molecular Formula: C21H22ClN5OS
Molecular Weight: 427.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)n1ncc2c(=O)n(Cc3ccsc3)c(N[C@H](C)c3ccc(Cl)cc3)nc21
Standard InChI: InChI=1S/C21H22ClN5OS/c1-13(2)27-19-18(10-23-27)20(28)26(11-15-8-9-29-12-15)21(25-19)24-14(3)16-4-6-17(22)7-5-16/h4-10,12-14H,11H2,1-3H3,(H,24,25)/t14-/m1/s1
Standard InChI Key: DTBMNWBCVVNLPF-CQSZACIVSA-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: 427.96 | Molecular Weight (Monoisotopic): 427.1234 | AlogP: 5.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.74 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.21 | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -2.43 |
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):