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ID: ALA1457700
Max Phase: Preclinical
Molecular Formula: C16H22N4O3
Molecular Weight: 318.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOc1ccc(-c2nnn(C(C)(C)C(=O)OC)n2)cc1
Standard InChI: InChI=1S/C16H22N4O3/c1-5-6-11-23-13-9-7-12(8-10-13)14-17-19-20(18-14)16(2,3)15(21)22-4/h7-10H,5-6,11H2,1-4H3
Standard InChI Key: JXJOUYQWFSEAKQ-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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HEK293 (82097 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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lef Anthrax lethal factor (7585 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Luciferin 4-monooxygenase (66902 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
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Mechanisms of Action
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Properties
| Molecular Weight: 318.38 | Molecular Weight (Monoisotopic): 318.1692 | AlogP: 2.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.03 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):