| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3893749
Max Phase: Preclinical
Molecular Formula: C24H30FN5O3
Molecular Weight: 455.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)N[C@H]2CC[C@H](O)CC2)cc1F
Standard InChI: InChI=1S/C24H30FN5O3/c1-33-21-7-2-14(8-20(21)25)10-26-22-19(23(32)28-17-3-5-18(31)6-4-17)11-27-24(29-22)30-12-15-9-16(15)13-30/h2,7-8,11,15-18,31H,3-6,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29)/t15?,16?,17-,18-
Standard InChI Key: UVHCAAMIPBBEQO-VNGAXPGBSA-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: 455.53 | Molecular Weight (Monoisotopic): 455.2333 | AlogP: 2.73 | #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: 2.98 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -1.21 |
References
| 1. (2016) Bicyclic substituted pyrimidine compounds, |
Source
Source(1):