| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795287
Max Phase: Preclinical
Molecular Formula: C25H31N3O4
Molecular Weight: 437.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCc2ccc(OCCCN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2C1=O
Standard InChI: InChI=1S/C25H31N3O4/c1-26-9-7-20-4-5-21(16-22(20)25(26)29)30-14-2-8-27-10-12-28(13-11-27)17-19-3-6-23-24(15-19)32-18-31-23/h3-6,15-16H,2,7-14,17-18H2,1H3
Standard InChI Key: WUPATJHWIBFKHY-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine D2 receptor 7893 Activities
Serotonin 1a (5-HT1a) receptor 8655 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serotonin 2a (5-HT2a) receptor 3540 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: Unknown | 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 |
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Properties
| Molecular Weight: 437.54 | Molecular Weight (Monoisotopic): 437.2315 | AlogP: 2.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 54.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.65 | CX LogP: 2.43 | CX LogD: 1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -0.69 |
References
| 1. Jin J,Zhang K,Dou F,Hao C,Zhang Y,Cao X,Gao L,Xiong J,Liu X,Liu BF,Zhang G,Chen Y. (2020) Isoquinolinone derivatives as potent CNS multi-receptor D/5-HT/5-HT/5-HT/5-HT agents: Synthesis and pharmacological evaluation., 207 [PMID:32877805] [10.1016/j.ejmech.2020.112709] |
Source
Source(1):