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ID: ALA207069
Max Phase: Preclinical
Molecular Formula: C30H34N4O2
Molecular Weight: 482.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nn(CCN3CCN(c4ccccc4OC(C)C)CC3)c(=O)c3ccccc23)cc1
Standard InChI: InChI=1S/C30H34N4O2/c1-22(2)36-28-11-7-6-10-27(28)33-19-16-32(17-20-33)18-21-34-30(35)26-9-5-4-8-25(26)29(31-34)24-14-12-23(3)13-15-24/h4-15,22H,16-21H2,1-3H3
Standard InChI Key: XXKFQBPBPVBDGL-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
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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: 482.63 | Molecular Weight (Monoisotopic): 482.2682 | AlogP: 4.98 | #Rotatable Bonds: 7 |
| 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: 5.85 | CX LogD: 5.77 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.37 | Np Likeness Score: -1.48 |
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):