| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646295
Max Phase: Preclinical
Molecular Formula: C22H23ClN6O
Molecular Weight: 422.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)n1ncc2c(=O)n(Cc3ccncc3)c(N[C@H](C)c3ccc(Cl)cc3)nc21
Standard InChI: InChI=1S/C22H23ClN6O/c1-14(2)29-20-19(12-25-29)21(30)28(13-16-8-10-24-11-9-16)22(27-20)26-15(3)17-4-6-18(23)7-5-17/h4-12,14-15H,13H2,1-3H3,(H,26,27)/t15-/m1/s1
Standard InChI Key: JOTFHRWSLZLGOT-OAHLLOKOSA-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: 422.92 | Molecular Weight (Monoisotopic): 422.1622 | AlogP: 4.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.88 |
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):