| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA207076
Max Phase: Preclinical
Molecular Formula: C31H36N4O2
Molecular Weight: 496.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1N1CCN(CCCCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1
Standard InChI: InChI=1S/C31H36N4O2/c1-3-37-29-13-7-6-12-28(29)34-22-20-33(21-23-34)18-8-9-19-35-31(36)27-11-5-4-10-26(27)30(32-35)25-16-14-24(2)15-17-25/h4-7,10-17H,3,8-9,18-23H2,1-2H3
Standard InChI Key: FSLSXBDFAIWADY-UHFFFAOYSA-N
Associated Targets(non-human)
Adrenergic receptor alpha-1 5652 Activities
Adrenergic receptor alpha-2 3313 Activities
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Serotonin 1a (5-HT1a) receptor 8655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Adrenergic receptor alpha 950 Activities
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Serotonin 1a (5-HT1a) receptor/Adrenergic receptor alpha-1 211 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: 496.66 | Molecular Weight (Monoisotopic): 496.2838 | AlogP: 5.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 6.01 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -1.54 |
References
| 1. Strappaghetti G, Brodi C, Giannaccini G, Betti L.. (2006) New 4-(4-methyl-phenyl)phthalazin-1(2H)-one derivatives and their effects on alpha1-receptors., 16 (10): [PMID:16545955] [10.1016/j.bmcl.2006.02.068] |
Source
Source(1):