| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA425770
Max Phase: Preclinical
Molecular Formula: C28H30N4O2
Molecular Weight: 454.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1
Standard InChI: InChI=1S/C28H30N4O2/c1-21-11-13-22(14-12-21)27-23-7-3-4-8-24(23)28(33)32(29-27)20-17-30-15-18-31(19-16-30)25-9-5-6-10-26(25)34-2/h3-14H,15-20H2,1-2H3
Standard InChI Key: HGOSOJPKSWUKED-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
| 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: 454.57 | Molecular Weight (Monoisotopic): 454.2369 | AlogP: 4.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.66 | CX LogP: 5.07 | CX LogD: 5.00 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.50 |
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):