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ID: ALA3646893
Max Phase: Preclinical
Molecular Formula: C26H29F2N3O6
Molecular Weight: 517.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)cc1OC
Standard InChI: InChI=1S/C26H29F2N3O6/c1-35-23-6-3-17(11-24(23)36-2)15-30-25(33)21-12-19(37-20(13-27)14-28)4-5-22(21)31(26(30)34)18-7-9-29(16-32)10-8-18/h3-6,11-12,16,18,20H,7-10,13-15H2,1-2H3
Standard InChI Key: JYHQBYXSPOBQMT-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 7A 1104 Activities
Phosphodiesterase 8A 260 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: 517.53 | Molecular Weight (Monoisotopic): 517.2024 | AlogP: 2.71 | #Rotatable Bonds: 10 |
| Polar Surface Area: 92.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.75 | CX LogD: 1.75 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -0.73 |
References
| 1. (2014) Therapeutic applications in the cardiovascular field of quinazolinedione derivatives, |
Source
Source(1):