| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3964896
Max Phase: Preclinical
Molecular Formula: C25H26ClN5O2
Molecular Weight: 463.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NCc2ccccc2)cc1Cl
Standard InChI: InChI=1S/C25H26ClN5O2/c1-33-22-8-7-17(9-21(22)26)12-27-23-20(24(32)28-11-16-5-3-2-4-6-16)13-29-25(30-23)31-14-18-10-19(18)15-31/h2-9,13,18-19H,10-12,14-15H2,1H3,(H,28,32)(H,27,29,30)
Standard InChI Key: QFAMNDUERIPOEM-UHFFFAOYSA-N
Associated Targets(Human)
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
Associated Targets(non-human)
PDE6A Phosphodiesterase 6A (40 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 463.97 | Molecular Weight (Monoisotopic): 463.1775 | AlogP: 4.14 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 5.60 | CX LogP: 4.75 | CX LogD: 4.74 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.30 |
References
| 1. (2016) Bicyclic substituted pyrimidine compounds, |
Source
Source(1):