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ID: ALA1892365
Max Phase: Preclinical
Molecular Formula: C15H15N5O4S
Molecular Weight: 361.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc2nc(NC(=O)c3c([N+](=O)[O-])cnn3CC)sc2c1
Standard InChI: InChI=1S/C15H15N5O4S/c1-3-19-13(11(8-16-19)20(22)23)14(21)18-15-17-10-6-5-9(24-4-2)7-12(10)25-15/h5-8H,3-4H2,1-2H3,(H,17,18,21)
Standard InChI Key: RPZUBPPLQKPNIW-UHFFFAOYSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Giardia 1682 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: 361.38 | Molecular Weight (Monoisotopic): 361.0845 | AlogP: 3.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 112.18 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.69 | CX Basic pKa: | CX LogP: 2.73 | CX LogD: 2.71 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -2.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):