| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4795213
Max Phase: Preclinical
Molecular Formula: C25H28FN3O4
Molecular Weight: 453.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1CCc2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
Standard InChI: InChI=1S/C25H28FN3O4/c1-28-9-6-16-2-4-20(13-22(16)25(28)31)32-15-19(30)14-29-10-7-17(8-11-29)24-21-5-3-18(26)12-23(21)33-27-24/h2-5,12-13,17,19,30H,6-11,14-15H2,1H3
Standard InChI Key: BCMNXZCLONGCPJ-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: 453.51 | Molecular Weight (Monoisotopic): 453.2064 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.28 | CX LogP: 2.47 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: -0.96 |
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):