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ID: ALA1718056
Max Phase: Preclinical
Molecular Formula: C18H24N2O7
Molecular Weight: 318.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.O=[N+]([O-])[O-]
Standard InChI: InChI=1S/C18H24NO4.NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1
Standard InChI Key: BSQIVYOSLFLSGE-UHFFFAOYSA-N
Associated Targets(Human)
M-phase phosphoprotein 8 656 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 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: 318.39 | Molecular Weight (Monoisotopic): 318.1700 | AlogP: 1.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -3.27 | CX LogD: -3.27 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.51 | Np Likeness Score: 1.14 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):