| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4207838
Max Phase: Preclinical
Molecular Formula: C24H26FN3O4
Molecular Weight: 439.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [3H]CC([3H])OC(=O)[C@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1
Standard InChI: InChI=1S/C24H26FN3O4/c1-2-32-23(30)20-15-27(12-11-18(20)16-7-9-17(25)10-8-16)13-14-28-22(29)19-5-3-4-6-21(19)26-24(28)31/h3-10,18,20H,2,11-15H2,1H3,(H,26,31)/t18-,20-/m0/s1/i1T,2T/t2?,18-,20-
Standard InChI Key: ZYKGPZCLGUYTEM-DQPTWMPXSA-N
Associated Targets(Human)
Synaptic vesicular amine transporter 118 Activities
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: 439.49 | Molecular Weight (Monoisotopic): 439.1907 | AlogP: 2.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.82 | CX Basic pKa: 7.79 | CX LogP: 3.93 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -0.96 |
References
| 1. Provencher BA, Eshleman AJ, Johnson RA, Shi X, Kryatova O, Nelson J, Tian J, Gonzalez M, Meltzer PC, Janowsky A.. (2018) Synthesis and Discovery of Arylpiperidinylquinazolines: New Inhibitors of the Vesicular Monoamine Transporter., 61 (20): [PMID:30240563] [10.1021/acs.jmedchem.8b00542] |
Source
Source(1):