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ID: ALA1477061
Max Phase: Preclinical
Molecular Formula: C20H26N6O
Molecular Weight: 366.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)NNc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
Standard InChI: InChI=1S/C20H26N6O/c1-15-6-8-16(9-7-15)19(27)24-23-17-14-18(25-10-2-3-11-25)22-20(21-17)26-12-4-5-13-26/h6-9,14H,2-5,10-13H2,1H3,(H,24,27)(H,21,22,23)
Standard InChI Key: AVHYTXJNAXLTFO-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine protein phosphatase PP1-alpha catalytic subunit 133 Activities
Microtubule-associated protein tau 95507 Activities
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Serine/threonine-protein phosphatase 127 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Sentrin-specific protease 8 1687 Activities
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Eyes absent homolog 2 5884 Activities
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Sentrin-specific protease 7 1073 Activities
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Sentrin-specific protease 6 1074 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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Apoptotic protease-activating factor 1 1188 Activities
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Importin subunit beta-1/Snurportin-1 25097 Activities
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Caspase-3 3632 Activities
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DNA polymerase iota 116820 Activities
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HEK293 82097 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Ferritin light chain 43324 Activities
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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: 366.47 | Molecular Weight (Monoisotopic): 366.2168 | AlogP: 2.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.49 | CX Basic pKa: 5.81 | CX LogP: 4.41 | CX LogD: 4.40 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.79 | Np Likeness Score: -1.83 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):