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ID: ALA3935122
Max Phase: Preclinical
Molecular Formula: C25H32ClN5O3
Molecular Weight: 486.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N3CCC4(CC4)C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1Cl
Standard InChI: InChI=1S/C25H32ClN5O3/c1-34-21-7-2-16(12-20(21)26)13-27-22-19(23(33)29-17-3-5-18(32)6-4-17)14-28-24(30-22)31-11-10-25(15-31)8-9-25/h2,7,12,14,17-18,32H,3-6,8-11,13,15H2,1H3,(H,29,33)(H,27,28,30)/t17-,18-
Standard InChI Key: SYXJXPIARFJMEF-IYARVYRRSA-N
Associated Targets(Human)
PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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: 486.02 | Molecular Weight (Monoisotopic): 485.2194 | AlogP: 3.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.60 | CX LogP: 3.90 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: -1.03 |
References
| 1. (2016) Bicyclic substituted pyrimidine compounds, |
Source
Source(1):