| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA475244
Max Phase: Preclinical
Molecular Formula: C19H20N2O2
Molecular Weight: 308.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
Standard InChI: InChI=1S/C19H20N2O2/c20-18(22)16-10-12-21(13-11-16)19(23)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-9,16H,10-13H2,(H2,20,22)
Standard InChI Key: CTJLVLGGZRLZTF-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 2b (5-HT2b) receptor 10323 Activities
Survival motor neuron protein 34246 Activities
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Troponin, cardiac muscle 276 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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: 308.38 | Molecular Weight (Monoisotopic): 308.1525 | AlogP: 2.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.40 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.95 | Np Likeness Score: -1.22 |
References
| 1. Moss N, Choi Y, Cogan D, Flegg A, Kahrs A, Loke P, Meyn O, Nagaraja R, Napier S, Parker A, Thomas Peterson J, Ramsden P, Sarko C, Skow D, Tomlinson J, Tye H, Whitaker M.. (2009) A new class of 5-HT2B antagonists possesses favorable potency, selectivity, and rat pharmacokinetic properties., 19 (8): [PMID:19307114] [10.1016/j.bmcl.2009.02.126] |
| 2. PubChem BioAssay data set, |
Source
Source(2):