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ID: ALA1479201
Max Phase: Preclinical
Molecular Formula: C14H18ClN3
Molecular Weight: 227.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCCN1c1ncnc2ccccc12.Cl
Standard InChI: InChI=1S/C14H17N3.ClH/c1-11-6-4-5-9-17(11)14-12-7-2-3-8-13(12)15-10-16-14;/h2-3,7-8,10-11H,4-6,9H2,1H3;1H
Standard InChI Key: LTQCFRPKEDAOIK-UHFFFAOYSA-N
Associated Targets(Human)
Prelamin-A/C 36751 Activities
Huntingtin 19182 Activities
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Survival motor neuron protein 34246 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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HEK293 82097 Activities
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Nuclear receptor coactivator 3 240 Activities
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Nuclear receptor coactivator 1 241 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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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Inositol monophosphatase 1 16203 Activities
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Alpha trans-inducing protein (VP16) 945 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: 227.31 | Molecular Weight (Monoisotopic): 227.1422 | AlogP: 3.01 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.02 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.72 | CX LogP: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: -1.12 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):