| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3678505
Max Phase: Preclinical
Molecular Formula: C25H27FN6O2
Molecular Weight: 462.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)c1ccc(Cn2nc3c(c2Nc2ccc(F)cc2)C(=O)N(C)C2=NC(C)(C)CN23)cc1
Standard InChI: InChI=1S/C25H27FN6O2/c1-15(33)17-7-5-16(6-8-17)13-32-21(27-19-11-9-18(26)10-12-19)20-22(29-32)31-14-25(2,3)28-24(31)30(4)23(20)34/h5-12,15,27,33H,13-14H2,1-4H3
Standard InChI Key: PSUHAEXBWCRQED-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 1A 251 Activities
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: 462.53 | Molecular Weight (Monoisotopic): 462.2180 | AlogP: 3.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.84 | CX LogP: 5.27 | CX LogD: 5.27 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.60 | Np Likeness Score: -0.95 |
References
| 1. (2015) Organic compounds, |
Source
Source(1):