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ID: ALA1481107
Max Phase: Preclinical
Molecular Formula: C12H12N4O2
Molecular Weight: 244.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCOC(=O)c1ccc(-n2cnc(C)n2)nc1
Standard InChI: InChI=1S/C12H12N4O2/c1-3-6-18-12(17)10-4-5-11(13-7-10)16-8-14-9(2)15-16/h3-5,7-8H,1,6H2,2H3
Standard InChI Key: LCEUZVMPSHSPLS-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
ATPase family AAA domain-containing protein 5 122566 Activities
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Associated Targets(non-human)
PvdQ 215 Activities
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Plasmodium falciparum 966862 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 244.25 | Molecular Weight (Monoisotopic): 244.0960 | AlogP: 1.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.90 | 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: 1.22 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.60 | Np Likeness Score: -1.60 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):