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ID: ALA3211526
Max Phase: Preclinical
Molecular Formula: C13H14F6N2O4
Molecular Weight: 376.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(/N=C/N(C)C)o1
Standard InChI: InChI=1S/C13H14F6N2O4/c1-4-24-10(22)8-5-7(9(25-8)20-6-21(2)3)11(23,12(14,15)16)13(17,18)19/h5-6,23H,4H2,1-3H3/b20-6+
Standard InChI Key: RZVDMLQGGBKGMD-CGOBSMCZSA-N
Associated Targets(Human)
Neuropeptide S receptor 15785 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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DNA polymerase iota 116820 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
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: 376.25 | Molecular Weight (Monoisotopic): 376.0858 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.92 | CX Basic pKa: 6.04 | CX LogP: 1.75 | CX LogD: 1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.37 | Np Likeness Score: -0.58 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):