| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3646900
Max Phase: Preclinical
Molecular Formula: C31H28F2N4O4
Molecular Weight: 558.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1-c1ccccc1
Standard InChI: InChI=1S/C31H28F2N4O4/c32-16-26(17-33)41-25-7-9-29-28(15-25)30(39)36(31(40)37(29)24-10-12-35(20-38)13-11-24)19-21-6-8-27(23(14-21)18-34)22-4-2-1-3-5-22/h1-9,14-15,20,24,26H,10-13,16-17,19H2
Standard InChI Key: ORTHDXKTDAKOBP-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: 558.59 | Molecular Weight (Monoisotopic): 558.2079 | AlogP: 4.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.29 | Np Likeness Score: -0.91 |
References
| 1. (2014) Therapeutic applications in the cardiovascular field of quinazolinedione derivatives, |
Source
Source(1):