| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA207574
Max Phase: Preclinical
Molecular Formula: C30H34N4O2
Molecular Weight: 482.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1
Standard InChI: InChI=1S/C30H34N4O2/c1-23-13-15-24(16-14-23)29-25-9-3-4-10-26(25)30(35)34(31-29)18-8-7-17-32-19-21-33(22-20-32)27-11-5-6-12-28(27)36-2/h3-6,9-16H,7-8,17-22H2,1-2H3
Standard InChI Key: NBYKRRKNRUXHHU-UHFFFAOYSA-N
Associated Targets(non-human)
Adrenergic receptor alpha-1 5652 Activities
Adrenergic receptor alpha-2 3313 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 1a (5-HT1a) receptor 8655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Adrenergic receptor alpha 950 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 482.63 | Molecular Weight (Monoisotopic): 482.2682 | AlogP: 4.98 | #Rotatable Bonds: 8 |
| 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: 8.11 | CX LogP: 5.65 | CX LogD: 4.86 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: -1.47 |
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):