| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3084722
Max Phase: Preclinical
Molecular Formula: C17H21NO4
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
Standard InChI: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13+,14-,15+,16-/m1/s1
Standard InChI Key: STECJAGHUSJQJN-VJQRDGCPSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
Associated Targets(non-human)
Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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DHODH Dihydroorotate dehydrogenase (fumarate) (195 Activities)
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Leishmania amazonensis (3813 Activities)
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Trypanosoma brucei (78846 Activities)
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Chrm1 Muscarinic acetylcholine receptor (3770 Activities)
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Molecule Features
| Natural Product: Yes | 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: 303.36 | Molecular Weight (Monoisotopic): 303.1471 | AlogP: 0.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.95 | CX LogP: 0.89 | CX LogD: 0.76 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: 1.36 |
References
| 1. PubChem BioAssay data set, |
| 2. Chibli LA, Schmidt TJ, Nonato MC, Calil FA, Da Costa FB.. (2018) Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase., 157 [PMID:30145372] [10.1016/j.ejmech.2018.08.033] |
| 3. Lee NR, Gujarathi S, Bommagani S, Siripurapu K, Zheng G, Dwoskin LP.. (2019) Muscarinic agonist, (±)-quinuclidin-3-yl-(4-fluorophenethyl)(phenyl)carbamate: High affinity, but low subtype selectivity for human M1 - M5 muscarinic acetylcholine receptors., 29 (3): [PMID:30554957] [10.1016/j.bmcl.2018.12.022] |
| 4. Vallaro M, Ermondi G, Saame J, Leito I, Caron G.. (2023) Ionization and lipophilicity in nonpolar media mimicking the cell membrane interior., 81 [PMID:36796127] [10.1016/j.bmc.2023.117203] |
Source
Source(2):