| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3957357
Max Phase: Preclinical
Molecular Formula: C26H36ClN7O2
Molecular Weight: 514.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)NCCN2CCN(C)CC2)cc1Cl
Standard InChI: InChI=1S/C26H36ClN7O2/c1-32-11-13-33(14-12-32)10-8-28-24(35)20-17-30-25(34-9-7-26(18-34)5-6-26)31-23(20)29-16-19-3-4-22(36-2)21(27)15-19/h3-4,15,17H,5-14,16,18H2,1-2H3,(H,28,35)(H,29,30,31)
Standard InChI Key: WXVWOXLABRWNAU-UHFFFAOYSA-N
Associated Targets(Human)
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
PDE11A Tchem Phosphodiesterase 11A (449 Activities)
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Associated Targets(non-human)
PDE6A Phosphodiesterase 6A (40 Activities)
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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: 514.07 | Molecular Weight (Monoisotopic): 513.2619 | AlogP: 2.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 85.86 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.81 | CX LogP: 3.35 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.53 | Np Likeness Score: -1.47 |
References
| 1. (2016) Bicyclic substituted pyrimidine compounds, |
Source
Source(1):