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ID: ALA1309229
Max Phase: Preclinical
Molecular Formula: C14H21ClN2
Molecular Weight: 216.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc2[nH]cc(CCN)c2c1.Cl
Standard InChI: InChI=1S/C14H20N2.ClH/c1-2-3-4-11-5-6-14-13(9-11)12(7-8-15)10-16-14;/h5-6,9-10,16H,2-4,7-8,15H2,1H3;1H
Standard InChI Key: NNOAPUXFPZEYGB-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1a (5-HT1a) receptor 14969 Activities
Lysine-specific demethylase 4A 52245 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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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Mu opioid receptor 19785 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Associated Targets(non-human)
Inositol monophosphatase 1 16203 Activities
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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: 216.33 | Molecular Weight (Monoisotopic): 216.1626 | AlogP: 3.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.81 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.75 | CX LogP: 3.33 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.79 | Np Likeness Score: 0.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):