| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4217581
Max Phase: Preclinical
Molecular Formula: C27H31N3O6
Molecular Weight: 493.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc([C@H]2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)C[C@H]2C(=O)OCC)cc1
Standard InChI: InChI=1S/C27H31N3O6/c1-3-35-25(32)19-11-9-18(10-12-19)20-13-14-29(17-22(20)26(33)36-4-2)15-16-30-24(31)21-7-5-6-8-23(21)28-27(30)34/h5-12,20,22H,3-4,13-17H2,1-2H3,(H,28,34)/t20-,22-/m1/s1
Standard InChI Key: XHCRFTMDFBOFDU-IFMALSPDSA-N
Associated Targets(Human)
Synaptic vesicular amine transporter 118 Activities
Serotonin 2a (5-HT2a) receptor 14758 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 493.56 | Molecular Weight (Monoisotopic): 493.2213 | AlogP: 2.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 110.70 | 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: 7.74 | CX LogP: 4.15 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.48 | 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):