| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4464476
Max Phase: Preclinical
Molecular Formula: C30H33N5
Molecular Weight: 463.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c5c(nc6ccccc46)CCCC5)CC3)c2c1
Standard InChI: InChI=1S/C30H33N5/c31-20-22-12-13-27-26(19-22)23(21-32-27)7-5-6-14-34-15-17-35(18-16-34)30-24-8-1-3-10-28(24)33-29-11-4-2-9-25(29)30/h1,3,8,10,12-13,19,21,32H,2,4-7,9,11,14-18H2
Standard InChI Key: DQBQKUKRWDAEGQ-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin transporter 12625 Activities
Associated Targets(non-human)
Serotonin 1a (5-HT1a) receptor 193 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Butyrylcholinesterase 745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Acetylcholinesterase 2577 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: 463.63 | Molecular Weight (Monoisotopic): 463.2736 | AlogP: 5.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.95 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.03 | CX LogP: 6.27 | CX LogD: 3.83 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -1.10 |
References
| 1. Rodríguez-Soacha DA, Scheiner M, Decker M.. (2019) Multi-target-directed-ligands acting as enzyme inhibitors and receptor ligands., 180 [PMID:31401465] [10.1016/j.ejmech.2019.07.040] |
Source
Source(1):