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ID: ALA1431881
Max Phase: Preclinical
Molecular Formula: C17H18N4O2
Molecular Weight: 310.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCn1c(N)c(C(=O)OCCC)c2nc3ccccc3nc21
Standard InChI: InChI=1S/C17H18N4O2/c1-3-9-21-15(18)13(17(22)23-10-4-2)14-16(21)20-12-8-6-5-7-11(12)19-14/h3,5-8H,1,4,9-10,18H2,2H3
Standard InChI Key: BYXJBDXQEXTHAL-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Caspase-7 3146 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Caspase-1 6235 Activities
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Alpha-galactosidase A 5444 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Beta-glucocerebrosidase 14647 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Importin subunit alpha-2 14 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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Chromobox protein homolog 1 92434 Activities
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Sphingomyelin phosphodiesterase 13561 Activities
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Ataxin-2 54410 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
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Ferritin light chain 43324 Activities
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Beta-lactamase AmpC 62480 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 310.36 | Molecular Weight (Monoisotopic): 310.1430 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.39 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.19 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):