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ID: ALA1550957
Max Phase: Preclinical
Molecular Formula: C14H16N2
Molecular Weight: 212.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c2ccccc2c1C1=CCNCC1
Standard InChI: InChI=1S/C14H16N2/c1-10-14(11-6-8-15-9-7-11)12-4-2-3-5-13(12)16-10/h2-6,15-16H,7-9H2,1H3
Standard InChI Key: JLVLNPGKFHWCCQ-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4D-like 40243 Activities
Huntingtin 19182 Activities
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Microtubule-associated protein tau 95507 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Arachidonate 15-lipoxygenase, type II 7244 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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DNA repair protein RAD52 homolog 856 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Muscleblind-like protein 1 34431 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Ferritin light chain 43324 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Serotonin transporter 6087 Activities
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Serotonin 4 (5-HT4) receptor 2870 Activities
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Serotonin 1b (5-HT1b) receptor 2343 Activities
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Serotonin 1a (5-HT1a) receptor 8655 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: 212.30 | Molecular Weight (Monoisotopic): 212.1313 | AlogP: 2.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 27.82 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.57 | CX LogP: 2.27 | CX LogD: 0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.75 | Np Likeness Score: -0.04 |
References
| 1. PubChem BioAssay data set, |
| 2. Mattsson C, Svensson P, Boettcher H, Sonesson C.. (2013) Structure-activity relationship of 5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole analogues as 5-HT(6) receptor agonists., 63 [PMID:23542166] [10.1016/j.ejmech.2013.03.006] |
| 3. Bosc N, Felix E, Gardner JMF, Mills J, Timmerman M, Asveld D, Rensen K, Mukherjee P, Das R, Chenu E, Besson D, Burrows JN, Duffy J, Laleu B, Guantai EM, Leach AR.. (2023) MAIP: An Open-Source Tool to Enrich High-Throughput Screening Output and Identify Novel, Druglike Molecules with Antimalarial Activity., 14 (12): [PMID:38116432] [10.1021/acsmedchemlett.3c00369] |
Source
Source(3):