| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3646899
Max Phase: Preclinical
Molecular Formula: C32H38F2N4O7
Molecular Weight: 628.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1OCC(=O)N1CCCCC1
Standard InChI: InChI=1S/C32H38F2N4O7/c1-43-29-15-22(5-8-28(29)44-20-30(40)36-11-3-2-4-12-36)19-37-31(41)26-16-24(45-25(17-33)18-34)6-7-27(26)38(32(37)42)23-9-13-35(21-39)14-10-23/h5-8,15-16,21,23,25H,2-4,9-14,17-20H2,1H3
Standard InChI Key: BBHYMAIPZZCFDD-UHFFFAOYSA-N
Associated Targets(Human)
Phosphodiesterase 7A 1104 Activities
Phosphodiesterase 8A 260 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: 628.67 | Molecular Weight (Monoisotopic): 628.2709 | AlogP: 3.09 | #Rotatable Bonds: 12 |
| Polar Surface Area: 112.31 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.28 | Np Likeness Score: -0.96 |
References
| 1. (2014) Therapeutic applications in the cardiovascular field of quinazolinedione derivatives, |
Source
Source(1):