| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797306
Max Phase: Preclinical
Molecular Formula: C24H26FN3O4
Molecular Weight: 439.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN1COc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
Standard InChI: InChI=1S/C24H26FN3O4/c1-27-15-31-21-6-4-18(14-20(21)24(27)29)30-12-2-9-28-10-7-16(8-11-28)23-19-5-3-17(25)13-22(19)32-26-23/h3-6,13-14,16H,2,7-12,15H2,1H3
Standard InChI Key: KDMVVQOQEKIXTC-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 439.49 | Molecular Weight (Monoisotopic): 439.1907 | AlogP: 4.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.04 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.67 | CX LogP: 2.90 | CX LogD: 1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.28 |
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):