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ID: ALA3214261
Max Phase: Preclinical
Molecular Formula: C18H17N5O5
Molecular Weight: 383.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1/C=N/NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
Standard InChI: InChI=1S/C18H17N5O5/c1-2-27-16-6-4-3-5-13(16)9-19-21-18(24)17-8-7-15(28-17)12-22-11-14(10-20-22)23(25)26/h3-11H,2,12H2,1H3,(H,21,24)/b19-9+
Standard InChI Key: JVOXOTFGDSHJGT-DJKKODMXSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
Associated Targets(non-human)
Ferritin light chain 43324 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: 383.36 | Molecular Weight (Monoisotopic): 383.1230 | AlogP: 2.60 | #Rotatable Bonds: 8 |
| Polar Surface Area: 124.79 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 0.41 | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -2.52 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):