| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA208231
Max Phase: Preclinical
Molecular Formula: C30H31F3N4O
Molecular Weight: 520.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nn(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c3ccccc23)cc1
Standard InChI: InChI=1S/C30H31F3N4O/c1-22-11-13-23(14-12-22)28-26-9-2-3-10-27(26)29(38)37(34-28)16-5-4-15-35-17-19-36(20-18-35)25-8-6-7-24(21-25)30(31,32)33/h2-3,6-14,21H,4-5,15-20H2,1H3
Standard InChI Key: HMCSQQRQWHXSFU-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: 520.60 | Molecular Weight (Monoisotopic): 520.2450 | AlogP: 5.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 41.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.31 | CX LogP: 6.69 | CX LogD: 5.73 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.28 | Np Likeness Score: -1.71 |
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):