| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA207723
Max Phase: Preclinical
Molecular Formula: C29H32N4O2
Molecular Weight: 468.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1N1CCN(CCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1
Standard InChI: InChI=1S/C29H32N4O2/c1-3-35-27-11-7-6-10-26(27)32-19-16-31(17-20-32)18-21-33-29(34)25-9-5-4-8-24(25)28(30-33)23-14-12-22(2)13-15-23/h4-15H,3,16-21H2,1-2H3
Standard InChI Key: IPAWHZUWZPRRKX-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 468.60 | Molecular Weight (Monoisotopic): 468.2525 | AlogP: 4.59 | #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: 5.43 | CX LogD: 5.36 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -1.58 |
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):