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ID: ALA3951618
Max Phase: Preclinical
Molecular Formula: C25H33N5O3
Molecular Weight: 451.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1C
Standard InChI: InChI=1S/C25H33N5O3/c1-15-9-16(3-8-22(15)33-2)11-26-23-21(24(32)28-19-4-6-20(31)7-5-19)12-27-25(29-23)30-13-17-10-18(17)14-30/h3,8-9,12,17-20,31H,4-7,10-11,13-14H2,1-2H3,(H,28,32)(H,26,27,29)/t17?,18?,19-,20-
Standard InChI Key: IEZYPHZUBOUHML-FOUKWCRFSA-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: 451.57 | Molecular Weight (Monoisotopic): 451.2583 | AlogP: 2.90 | #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: 3.35 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -0.97 |
References
| 1. (2016) Bicyclic substituted pyrimidine compounds, |
Source
Source(1):