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ID: ALA1735839
Max Phase: Preclinical
Molecular Formula: C16H14FN3O3
Molecular Weight: 315.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccnc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
Standard InChI: InChI=1S/C16H14FN3O3/c1-19-14-13(12(23-2)7-8-18-14)15(21)20(16(19)22)9-10-3-5-11(17)6-4-10/h3-8H,9H2,1-2H3
Standard InChI Key: WYKMXCYUMIODMH-UHFFFAOYSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 N 1570 Activities
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: 315.30 | Molecular Weight (Monoisotopic): 315.1019 | AlogP: 1.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.75 | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):