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ID: ALA1601323
Max Phase: Preclinical
Molecular Formula: C21H27N3O3
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1
Standard InChI: InChI=1S/C21H27N3O3/c1-2-20(26)17-6-8-19(9-7-17)27-16-18(25)15-23-11-13-24(14-12-23)21-5-3-4-10-22-21/h3-10,18,25H,2,11-16H2,1H3
Standard InChI Key: RWNLJHDVRNBWFB-UHFFFAOYSA-N
Associated Targets(Human)
Mu opioid receptor 19785 Activities
Dopamine D3 receptor 14368 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Serotonin 2a (5-HT2a) receptor 280 Activities
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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: 369.47 | Molecular Weight (Monoisotopic): 369.2052 | AlogP: 2.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 65.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.54 | CX LogP: 2.58 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -1.61 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):