| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA206791
Max Phase: Preclinical
Molecular Formula: C30H30N4O2
Molecular Weight: 478.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nn(CCCCCCCn3ncc4ccccc4c3=O)c(=O)c3ccccc23)cc1
Standard InChI: InChI=1S/C30H30N4O2/c1-22-15-17-23(18-16-22)28-26-13-7-8-14-27(26)30(36)34(32-28)20-10-4-2-3-9-19-33-29(35)25-12-6-5-11-24(25)21-31-33/h5-8,11-18,21H,2-4,9-10,19-20H2,1H3
Standard InChI Key: NJVNHQHTYVWQTJ-UHFFFAOYSA-N
Associated Targets(non-human)
Adrenergic receptor alpha-2 3313 Activities
Adrenergic receptor alpha-1 5652 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: 478.60 | Molecular Weight (Monoisotopic): 478.2369 | AlogP: 5.73 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.78 | 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: | CX LogP: 6.43 | CX LogD: 6.43 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.25 | Np Likeness Score: -1.20 |
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):