| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649440
Max Phase: Preclinical
Molecular Formula: C20H24ClN5O
Molecular Weight: 385.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1c(N[C@H](C)c2ccc(Cl)cc2)nc2c(cnn2C2CCCC2)c1=O
Standard InChI: InChI=1S/C20H24ClN5O/c1-3-25-19(27)17-12-22-26(16-6-4-5-7-16)18(17)24-20(25)23-13(2)14-8-10-15(21)11-9-14/h8-13,16H,3-7H2,1-2H3,(H,23,24)/t13-/m1/s1
Standard InChI Key: GTKXXNNPQLLFOF-CYBMUJFWSA-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: 385.90 | Molecular Weight (Monoisotopic): 385.1669 | AlogP: 4.55 | #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: 2.11 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | 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):