| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4213176
Max Phase: Preclinical
Molecular Formula: C26H29N3O6
Molecular Weight: 479.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1cccc2c1OCCO2
Standard InChI: InChI=1S/C26H29N3O6/c1-2-33-25(31)20-16-28(11-10-17(20)18-7-5-9-22-23(18)35-15-14-34-22)12-13-29-24(30)19-6-3-4-8-21(19)27-26(29)32/h3-9,17,20H,2,10-16H2,1H3,(H,27,32)/t17-,20-/m1/s1
Standard InChI Key: NNVKSALIQZOGHN-YLJYHZDGSA-N
Associated Targets(Human)
Synaptic vesicular amine transporter 118 Activities
Serotonin 2a (5-HT2a) receptor 14758 Activities
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Dopamine transporter 10535 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 1a (5-HT1a) receptor 14969 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Synaptic vesicular amine transporter 20 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: 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 |
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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: 479.53 | Molecular Weight (Monoisotopic): 479.2056 | AlogP: 2.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.86 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.82 | CX Basic pKa: 7.59 | CX LogP: 3.30 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: -0.67 |
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):